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ASINEX-ZINC04706589

 MMsINC code: MMs00362137
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-1-3-10(4-2-9)14-22(20,21)12-7-5-11(6-8-12)15(18)19/h1-8,14H,(H,16,17)

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Potential Energy
Epot(MMFF94)=60.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -3.80635  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173053  Sterimol/B1: 2.42101  Sterimol/B2: 5.37581  Sterimol/B3: 5.37999
  Sterimol/B4: 5.42753  Sterimol/L: 13.4767 
 
 Surface and Volume Properties
  Accessible surface: 494.602  Positive charged surface: 213.754  Negative charged surface: 280.848  Volume: 255.125
  Hydrophobic surface: 237.716  Hydrophilic surface: 256.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00362138
ASINEX-ZINC04706589