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CHEMBRIDGE-ZINC00483533

 MMsINC code: MMs00630035
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncc(cc1)C)cccc2
InChI:   InChI=1/C15H11ClN2OS/c1-9-6-7-12(17-8-9)18-15(19)14-13(16)10-4-2-3-5-11(10)20-14/h2-8H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -4.9561  SlogP: 4.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287668  Sterimol/B1: 2.07283  Sterimol/B2: 2.49524  Sterimol/B3: 4.31771
  Sterimol/B4: 4.49442  Sterimol/L: 17.0172 
 
 Surface and Volume Properties
  Accessible surface: 514.227  Positive charged surface: 258.595  Negative charged surface: 250.76  Volume: 266.25
  Hydrophobic surface: 465.173  Hydrophilic surface: 49.054
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.