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ENAMINE-ZINC03290204

 MMsINC code: MMs01352858
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cccc1C(=O)NNS(=O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C13H14N2O3S2/c1-9-5-6-12(10(2)8-9)20(17,18)15-14-13(16)11-4-3-7-19-11/h3-8,15H,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.99895  SlogP: 1.98824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107003  Sterimol/B1: 2.50422  Sterimol/B2: 3.53898  Sterimol/B3: 4.57317
  Sterimol/B4: 7.51053  Sterimol/L: 14.6375 
 
 Surface and Volume Properties
  Accessible surface: 514.341  Positive charged surface: 237.177  Negative charged surface: 277.163  Volume: 267.75
  Hydrophobic surface: 396.97  Hydrophilic surface: 117.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.