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NCID-ZINC05439100

 MMsINC code: MMs02462705
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(O\N=C(/Oc1ccccc1)\N)(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H12N2O4S/c14-13(18-11-7-3-1-4-8-11)15-19-20(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.95275  SlogP: 1.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18324  Sterimol/B1: 2.52367  Sterimol/B2: 3.71029  Sterimol/B3: 4.39049
  Sterimol/B4: 7.38063  Sterimol/L: 12.3532 
 
 Surface and Volume Properties
  Accessible surface: 491.777  Positive charged surface: 264.82  Negative charged surface: 226.957  Volume: 252
  Hydrophobic surface: 345.498  Hydrophilic surface: 146.279
 
 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.