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PUBCHEM-ZINC04844702

 MMsINC code: MMs03178376
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCCC)cc1
InChI:   InChI=1/C16H18N2O5S/c1-2-3-12-23-15-8-10-16(11-9-15)24(21,22)17-13-4-6-14(7-5-13)18(19)20/h4-11,17H,2-3,12H2,1H3

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Potential Energy
Epot(MMFF94)=59.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -4.93153  SlogP: 3.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592945  Sterimol/B1: 3.30092  Sterimol/B2: 4.09753  Sterimol/B3: 4.96028
  Sterimol/B4: 6.97622  Sterimol/L: 17.2916 
 
 Surface and Volume Properties
  Accessible surface: 588.426  Positive charged surface: 319.098  Negative charged surface: 269.328  Volume: 310.875
  Hydrophobic surface: 394.504  Hydrophilic surface: 193.922
 
 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.