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CHEMBRIDGE-ZINC00461210

 MMsINC code: MMs00622942
Type: Neutral
Formula: C12H7NO2S2
SMILES:   s1cccc1C=1OC(=O)/C(/N=1)=C\c1sccc1
InChI:   InChI=1/C12H7NO2S2/c14-12-9(7-8-3-1-5-16-8)13-11(15-12)10-4-2-6-17-10/h1-7H/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -4.67035  SlogP: 3.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976042  Sterimol/B1: 2.25827  Sterimol/B2: 3.26963  Sterimol/B3: 3.58919
  Sterimol/B4: 3.76331  Sterimol/L: 15.5474 
 
 Surface and Volume Properties
  Accessible surface: 452.717  Positive charged surface: 185.974  Negative charged surface: 266.743  Volume: 221
  Hydrophobic surface: 381.301  Hydrophilic surface: 71.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.