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NCID-ZINC01693561

 MMsINC code: MMs02325053
Type: Neutral
Formula: C9H9NOS
SMILES:   S(C#N)c1ccc(O)c(C)c1C
InChI:   InChI=1/C9H9NOS/c1-6-7(2)9(12-5-10)4-3-8(6)11/h3-4,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -2.7986  SlogP: 2.58222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373596  Sterimol/B1: 2.38165  Sterimol/B2: 2.50913  Sterimol/B3: 3.96124
  Sterimol/B4: 4.76279  Sterimol/L: 11.4489 
 
 Surface and Volume Properties
  Accessible surface: 360.2  Positive charged surface: 186.225  Negative charged surface: 173.975  Volume: 171
  Hydrophobic surface: 239.473  Hydrophilic surface: 120.727
 
 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.