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CHEMBRIDGE-ZINC02993198

 MMsINC code: MMs00747612
Type: Neutral
Formula: C17H16Cl3NO2S
SMILES:   Clc1cc(Cl)ccc1CSCCNC(=O)COc1ccc(Cl)cc1
InChI:   InChI=1/C17H16Cl3NO2S/c18-13-3-5-15(6-4-13)23-10-17(22)21-7-8-24-11-12-1-2-14(19)9-16(12)20/h1-6,9H,7-8,10-11H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.745 g/mol  logS: -6.57048  SlogP: 5.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247812  Sterimol/B1: 2.54669  Sterimol/B2: 3.71756  Sterimol/B3: 4.63608
  Sterimol/B4: 5.26954  Sterimol/L: 23.9367 
 
 Surface and Volume Properties
  Accessible surface: 668.918  Positive charged surface: 300.555  Negative charged surface: 368.363  Volume: 346.375
  Hydrophobic surface: 577.965  Hydrophilic surface: 90.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.