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KEYORGANICS-ZINC01403825

 MMsINC code: MMs02108339
Type: Neutral
Formula: C10H7NO4S
SMILES:   s1c2c(cc1C(OC)=O)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C10H7NO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -4.21019  SlogP: 2.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00554047  Sterimol/B1: 2.37437  Sterimol/B2: 2.37563  Sterimol/B3: 4.10951
  Sterimol/B4: 4.23358  Sterimol/L: 14.7518 
 
 Surface and Volume Properties
  Accessible surface: 416.703  Positive charged surface: 189.65  Negative charged surface: 221.076  Volume: 194
  Hydrophobic surface: 292.175  Hydrophilic surface: 124.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.