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ASINEX-ZINC03884717

 MMsINC code: MMs00291853
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-4-6-10(7-5-9)14-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,14H,(H,16,17)

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Potential Energy
Epot(MMFF94)=53.8191 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: 0.16687  Sterimol/B1: 2.77978  Sterimol/B2: 4.92946  Sterimol/B3: 5.40102
  Sterimol/B4: 5.42947  Sterimol/L: 13.1792 
 
 Surface and Volume Properties
  Accessible surface: 491.076  Positive charged surface: 215.288  Negative charged surface: 275.788  Volume: 255.75
  Hydrophobic surface: 231.129  Hydrophilic surface: 259.947
 
 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


MMs00291854
ASINEX-ZINC03884717