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APOLLO-ZINC00165572

MMsINC code: MMs00047790

Type: Neutral
Formula: C11H13NOS
SMILES:   S(C#N)c1cc(C(C)C)c(O)cc1C
InChI:   InChI=1/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -3.82904  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132755  Sterimol/B1: 3.59607  Sterimol/B2: 3.6478  Sterimol/B3: 4.44871
  Sterimol/B4: 6.29307  Sterimol/L: 10.8776 
 
 Surface and Volume Properties
  Accessible surface: 411.887  Positive charged surface: 233.714  Negative charged surface: 178.174  Volume: 207.5
  Hydrophobic surface: 258.238  Hydrophilic surface: 153.649
 
 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.