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ENAMINE-ZINC03526991

 MMsINC code: MMs01492039
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cc(cc1)\C=N\NS(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C13H14N2O2S2/c1-10-3-4-11(2)13(7-10)19(16,17)15-14-8-12-5-6-18-9-12/h3-9,15H,1-2H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.80078  SlogP: 2.67734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158378  Sterimol/B1: 2.40398  Sterimol/B2: 4.39312  Sterimol/B3: 4.40414
  Sterimol/B4: 7.31971  Sterimol/L: 13.8614 
 
 Surface and Volume Properties
  Accessible surface: 510.435  Positive charged surface: 238.782  Negative charged surface: 271.654  Volume: 260.5
  Hydrophobic surface: 412.797  Hydrophilic surface: 97.638
 
 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.