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PUBCHEM-ZINC05932913

 MMsINC code: MMs03450854
Type: Neutral
Formula: C13H9ClN2S
SMILES:   Clc1ccc(Sc2cccc(N)c2C#N)cc1
InChI:   InChI=1/C13H9ClN2S/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(16)11(13)8-15/h1-7H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.748 g/mol  logS: -5.03624  SlogP: 3.94508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918347  Sterimol/B1: 2.5057  Sterimol/B2: 3.53087  Sterimol/B3: 3.81103
  Sterimol/B4: 6.999  Sterimol/L: 14.3224 
 
 Surface and Volume Properties
  Accessible surface: 457.743  Positive charged surface: 204.469  Negative charged surface: 253.275  Volume: 234.375
  Hydrophobic surface: 312.275  Hydrophilic surface: 145.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.