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NCID-ZINC00334839

 MMsINC code: MMs02214145
Type: Neutral
Formula: C7H5NOS
SMILES:   S(C#N)c1ccc(O)cc1
InChI:   InChI=1/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.189 g/mol  logS: -2.47766  SlogP: 1.96538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00822281  Sterimol/B1: 2.15285  Sterimol/B2: 2.36625  Sterimol/B3: 3.10288
  Sterimol/B4: 4.76413  Sterimol/L: 10.7457 
 
 Surface and Volume Properties
  Accessible surface: 319.578  Positive charged surface: 143.995  Negative charged surface: 175.582  Volume: 137.625
  Hydrophobic surface: 191.28  Hydrophilic surface: 128.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.