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PUBCHEM-ZINC06536043

 MMsINC code: MMs03787003
Type: Neutral
Formula: C7H4INS
SMILES:   Ic1ccc(SC#N)cc1
InChI:   InChI=1/C7H4INS/c8-6-1-3-7(4-2-6)10-5-9/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.086 g/mol  logS: -3.83113  SlogP: 2.86438  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.98111e-07  Sterimol/B1: 2.35692  Sterimol/B2: 2.35908  Sterimol/B3: 2.56258
  Sterimol/B4: 5.32838  Sterimol/L: 11.9833 
 
 Surface and Volume Properties
  Accessible surface: 352.187  Positive charged surface: 100.846  Negative charged surface: 251.341  Volume: 159.625
  Hydrophobic surface: 276.069  Hydrophilic surface: 76.118
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.