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CHEMBRIDGE-ZINC01160314

 MMsINC code: MMs00675849
Type: Neutral
Formula: C17H15ClN2O3S2
SMILES:   Clc1ccc(SCC(=O)NC(=S)Nc2cccc(C(O)=O)c2C)cc1
InChI:   InChI=1/C17H15ClN2O3S2/c1-10-13(16(22)23)3-2-4-14(10)19-17(24)20-15(21)9-25-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.903 g/mol  logS: -6.73036  SlogP: 3.95192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169032  Sterimol/B1: 2.07904  Sterimol/B2: 2.71577  Sterimol/B3: 3.0427
  Sterimol/B4: 6.64781  Sterimol/L: 21.33 
 
 Surface and Volume Properties
  Accessible surface: 626.765  Positive charged surface: 300.36  Negative charged surface: 326.405  Volume: 334.625
  Hydrophobic surface: 402.52  Hydrophilic surface: 224.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00675850
CHEMBRIDGE-ZINC01160314