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PUBCHEM-ZINC00347332

 MMsINC code: MMs02660607
Type: Neutral
Formula: C14H9IS
SMILES:   Ic1cc2C=Cc3c(Sc2cc1)cccc3
InChI:   InChI=1/C14H9IS/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)16-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.196 g/mol  logS: -5.82344  SlogP: 4.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999902  Sterimol/B1: 3.32284  Sterimol/B2: 4.02627  Sterimol/B3: 4.28086
  Sterimol/B4: 4.8467  Sterimol/L: 13.5406 
 
 Surface and Volume Properties
  Accessible surface: 451.805  Positive charged surface: 184.903  Negative charged surface: 266.902  Volume: 239.625
  Hydrophobic surface: 420.069  Hydrophilic surface: 31.736
 
 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.