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ENAMINE-ZINC03327976

 MMsINC code: MMs01374644
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O6S/c17-14(18)9-10-5-7-11(8-6-10)15-23(21,22)13-4-2-1-3-12(13)16(19)20/h1-8,15H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=72.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.86782  SlogP: 2.02267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151929  Sterimol/B1: 2.49887  Sterimol/B2: 4.14654  Sterimol/B3: 4.60852
  Sterimol/B4: 7.1663  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 507.286  Positive charged surface: 244.421  Negative charged surface: 262.865  Volume: 268
  Hydrophobic surface: 281.593  Hydrophilic surface: 225.693
 
 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


MMs01374645
ENAMINE-ZINC03327976