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PUBCHEM-ZINC06072802

 MMsINC code: MMs03525620
Type: Neutral
Formula: C24H23FN4O2S
SMILES:   S(=O)(=O)(Nc1cc2nc3n(CCN(C3)C(C)c3ccccc3)c2cc1)c1ccc(F)cc1
InChI:   InChI=1/C24H23FN4O2S/c1-17(18-5-3-2-4-6-18)28-13-14-29-23-12-9-20(15-22(23)26-24(29)16-28)27-32(30,31)21-10-7-19(25)8-11-21/h2-12,15,17,27H,13-14,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.538 g/mol  logS: -5.60263  SlogP: 5.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879669  Sterimol/B1: 2.84323  Sterimol/B2: 3.75994  Sterimol/B3: 5.74763
  Sterimol/B4: 6.99294  Sterimol/L: 17.5289 
 
 Surface and Volume Properties
  Accessible surface: 696.144  Positive charged surface: 398.08  Negative charged surface: 298.064  Volume: 406.5
  Hydrophobic surface: 567.589  Hydrophilic surface: 128.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03525621
PUBCHEM-ZINC06072802