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PUBCHEM-ZINC05854051

 MMsINC code: MMs03418563
Type: Neutral
Formula: C11H17NS
SMILES:   S(C\C=C(/CCC=C(C)C)\C)C#N
InChI:   InChI=1/C11H17NS/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7H,4,6,8H2,1-3H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -4.02664  SlogP: 3.89338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643718  Sterimol/B1: 2.12102  Sterimol/B2: 2.49548  Sterimol/B3: 4.34369
  Sterimol/B4: 5.65476  Sterimol/L: 15.8616 
 
 Surface and Volume Properties
  Accessible surface: 459.794  Positive charged surface: 276.837  Negative charged surface: 182.957  Volume: 220
  Hydrophobic surface: 307.762  Hydrophilic surface: 152.032
 
 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.