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ENAMINE-ZINC06203923

 MMsINC code: MMs01659642
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cccc1\C=N\NS(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C13H14N2O2S2/c1-10-5-6-11(2)13(8-10)19(16,17)15-14-9-12-4-3-7-18-12/h3-9,15H,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.9537  SlogP: 2.67734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14829  Sterimol/B1: 2.1375  Sterimol/B2: 4.28943  Sterimol/B3: 4.5329
  Sterimol/B4: 7.53414  Sterimol/L: 13.7203 
 
 Surface and Volume Properties
  Accessible surface: 515.63  Positive charged surface: 250.64  Negative charged surface: 264.99  Volume: 261.375
  Hydrophobic surface: 417.118  Hydrophilic surface: 98.512
 
 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.