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ENAMINE-ZINC03884773

 MMsINC code: MMs01526816
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H12N2O6S/c1-9-6-7-10(16(19)20)8-13(9)23(21,22)15-12-5-3-2-4-11(12)14(17)18/h2-8,15H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=79.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.96682  SlogP: 2.40222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125025  Sterimol/B1: 2.34544  Sterimol/B2: 2.66661  Sterimol/B3: 5.16719
  Sterimol/B4: 7.72465  Sterimol/L: 14.0443 
 
 Surface and Volume Properties
  Accessible surface: 499.734  Positive charged surface: 213.875  Negative charged surface: 285.859  Volume: 271.375
  Hydrophobic surface: 269.322  Hydrophilic surface: 230.412
 
 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


MMs01526817
ENAMINE-ZINC03884773