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ENAMINE-ZINC03398181

 MMsINC code: MMs01418359
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)CC)c1ccc(cc1)C#N
InChI:   InChI=1/C15H14N2O2S/c1-2-12-4-3-5-14(10-12)17-20(18,19)15-8-6-13(11-16)7-9-15/h3-10,17H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -4.38679  SlogP: 2.92145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203001  Sterimol/B1: 2.79886  Sterimol/B2: 4.56599  Sterimol/B3: 5.32364
  Sterimol/B4: 5.91035  Sterimol/L: 13.5973 
 
 Surface and Volume Properties
  Accessible surface: 506.043  Positive charged surface: 270.406  Negative charged surface: 235.637  Volume: 267.25
  Hydrophobic surface: 324.77  Hydrophilic surface: 181.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.