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PUBCHEM-ZINC02173068

 MMsINC code: MMs02880959
Type: Neutral
Formula: C14H10S2
SMILES:   S(C#CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H10S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -6.26218  SlogP: 4.48941  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44777e-07  Sterimol/B1: 2.18275  Sterimol/B2: 2.1873  Sterimol/B3: 3.21426
  Sterimol/B4: 4.68332  Sterimol/L: 16.0106 
 
 Surface and Volume Properties
  Accessible surface: 477.24  Positive charged surface: 211.949  Negative charged surface: 265.292  Volume: 237.25
  Hydrophobic surface: 477.24  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.