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PUBCHEM-ZINC05714408

 MMsINC code: MMs03356267
Type: Neutral
Formula: C10H10N2O6S
SMILES:   S(=O)(CC(=O)Nc1cc([N+](=O)[O-])ccc1)CC(O)=O
InChI:   InChI=1/C10H10N2O6S/c13-9(5-19(18)6-10(14)15)11-7-2-1-3-8(4-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=64.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.264 g/mol  logS: -2.63369  SlogP: 0.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016317  Sterimol/B1: 2.55876  Sterimol/B2: 2.66407  Sterimol/B3: 2.93984
  Sterimol/B4: 5.99159  Sterimol/L: 17.4574 
 
 Surface and Volume Properties
  Accessible surface: 485.708  Positive charged surface: 252.925  Negative charged surface: 232.782  Volume: 226.5
  Hydrophobic surface: 234.797  Hydrophilic surface: 250.911
 
 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


MMs03356268
PUBCHEM-ZINC05714408