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ASINEX-ZINC02905534

 MMsINC code: MMs00280854
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1cccc1C(=O)NNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O3S2/c1-9-4-6-10(7-5-9)19(16,17)14-13-12(15)11-3-2-8-18-11/h2-8,14H,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -3.83848  SlogP: 1.67982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511776  Sterimol/B1: 2.63403  Sterimol/B2: 2.90735  Sterimol/B3: 4.07016
  Sterimol/B4: 7.48511  Sterimol/L: 14.785 
 
 Surface and Volume Properties
  Accessible surface: 501.424  Positive charged surface: 221.241  Negative charged surface: 280.183  Volume: 250.75
  Hydrophobic surface: 371.622  Hydrophilic surface: 129.802
 
 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.