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PUBCHEM-ZINC01095308

 MMsINC code: MMs02768806
Type: Neutral
Formula: C11H7NS
SMILES:   S(C#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C11H7NS/c12-8-13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.25 g/mol  logS: -4.71749  SlogP: 3.41298  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.67444e-07  Sterimol/B1: 2.18348  Sterimol/B2: 2.18652  Sterimol/B3: 3.24763
  Sterimol/B4: 4.71513  Sterimol/L: 12.5959 
 
 Surface and Volume Properties
  Accessible surface: 375.194  Positive charged surface: 153.988  Negative charged surface: 210.135  Volume: 178.125
  Hydrophobic surface: 299.278  Hydrophilic surface: 75.916
 
 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.