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PUBCHEM-ZINC05392678

 MMsINC code: MMs03255963
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1
InChI:   InChI=1/C13H12N2O5S/c1-20-13-9-10(15(16)17)7-8-12(13)14-21(18,19)11-5-3-2-4-6-11/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=72.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285758  Sterimol/B1: 2.55995  Sterimol/B2: 3.46929  Sterimol/B3: 5.47565
  Sterimol/B4: 7.84719  Sterimol/L: 12.1162 
 
 Surface and Volume Properties
  Accessible surface: 491.86  Positive charged surface: 245.59  Negative charged surface: 246.27  Volume: 254.375
  Hydrophobic surface: 327.915  Hydrophilic surface: 163.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.