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PUBCHEM-ZINC02049183

 MMsINC code: MMs02866091
Type: Neutral
Formula: C23H20ClNS
SMILES:   Clc1cc2c(scc2CN(Cc2ccccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C23H20ClNS/c24-21-11-12-23-22(13-21)20(17-26-23)16-25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-13,17H,14-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.939 g/mol  logS: -7.02685  SlogP: 7.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985162  Sterimol/B1: 3.10522  Sterimol/B2: 3.24414  Sterimol/B3: 3.78797
  Sterimol/B4: 9.86854  Sterimol/L: 14.7075 
 
 Surface and Volume Properties
  Accessible surface: 601.024  Positive charged surface: 275.816  Negative charged surface: 321.209  Volume: 365.75
  Hydrophobic surface: 578.174  Hydrophilic surface: 22.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02866092
PUBCHEM-ZINC02049183