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PUBCHEM-ZINC06198601

MMsINC code: MMs03606549

Type: Neutral
Formula: C23H26FN3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cc
ccc1F
InChI:   InChI=1/C23H26FN3O5S/c1-25(2)13-14-27-20(17-7-5-6-8-18(17)24)19(22(29)23(27)30)21(28)15-9-11-16(12-10-15)33(31,32)26(3)4/h5-12,20,29H,13-14H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.541 g/mol  logS: -3.96903  SlogP: 2.3114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14012  Sterimol/B1: 2.92448  Sterimol/B2: 3.98078  Sterimol/B3: 7.60903
  Sterimol/B4: 8.50995  Sterimol/L: 16.9205 
 
 Surface and Volume Properties
  Accessible surface: 731.464  Positive charged surface: 483.219  Negative charged surface: 248.245  Volume: 428.75
  Hydrophobic surface: 567.49  Hydrophilic surface: 163.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03606551
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MMs03606555
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MMs03606550
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MMs03606553
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MMs03606552
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MMs03606554
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MMs03606556
PUBCHEM-ZINC06198601