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PUBCHEM-ZINC04214205

 MMsINC code: MMs03101919
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)CC
InChI:   InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -4.02394  SlogP: 1.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894134  Sterimol/B1: 2.41089  Sterimol/B2: 3.10529  Sterimol/B3: 5.6855
  Sterimol/B4: 5.79894  Sterimol/L: 16.9444 
 
 Surface and Volume Properties
  Accessible surface: 605.473  Positive charged surface: 308.023  Negative charged surface: 263.511  Volume: 342
  Hydrophobic surface: 362.201  Hydrophilic surface: 243.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03101920
PUBCHEM-ZINC04214205