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PUBCHEM-ZINC00972868

 MMsINC code: MMs02746970
Type: Neutral
Formula: C12H13NO2S
SMILES:   S(=O)(=O)(C1(CCCC1)C#N)c1ccccc1
InChI:   InChI=1/C12H13NO2S/c13-10-12(8-4-5-9-12)16(14,15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -2.85886  SlogP: 2.29668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146948  Sterimol/B1: 3.4651  Sterimol/B2: 3.61393  Sterimol/B3: 4.51147
  Sterimol/B4: 4.51293  Sterimol/L: 12.3814 
 
 Surface and Volume Properties
  Accessible surface: 415.274  Positive charged surface: 213.974  Negative charged surface: 201.3  Volume: 218
  Hydrophobic surface: 315.025  Hydrophilic surface: 100.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.