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PUBCHEM-ZINC04526682

 MMsINC code: MMs03128221
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1O)CCCC
InChI:   InChI=1/C10H14N2O5S/c1-2-3-6-18(16,17)11-9-5-4-8(12(14)15)7-10(9)13/h4-5,7,11,13H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=43.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -2.69534  SlogP: 1.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12533  Sterimol/B1: 3.22245  Sterimol/B2: 3.51104  Sterimol/B3: 4.5243
  Sterimol/B4: 6.00209  Sterimol/L: 14.1323 
 
 Surface and Volume Properties
  Accessible surface: 472.146  Positive charged surface: 242.477  Negative charged surface: 229.669  Volume: 229.75
  Hydrophobic surface: 245.786  Hydrophilic surface: 226.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.