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PUBCHEM-ZINC03029473

 MMsINC code: MMs02982786
Type: Neutral
Formula: C16H9Cl3N2OS
SMILES:   Clc1ccccc1Nc1sc(cn1)C(=O)c1cc(Cl)c(Cl)cc1
InChI:   InChI=1/C16H9Cl3N2OS/c17-10-6-5-9(7-12(10)19)15(22)14-8-20-16(23-14)21-13-4-2-1-3-11(13)18/h1-8H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.686 g/mol  logS: -6.90517  SlogP: 6.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148888  Sterimol/B1: 2.81716  Sterimol/B2: 3.38979  Sterimol/B3: 3.58574
  Sterimol/B4: 6.27209  Sterimol/L: 17.5436 
 
 Surface and Volume Properties
  Accessible surface: 570.281  Positive charged surface: 213.531  Negative charged surface: 356.75  Volume: 306.75
  Hydrophobic surface: 508.816  Hydrophilic surface: 61.465
 
 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.