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PUBCHEM-ZINC05093406

 MMsINC code: MMs03198869
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S(=O)(=O)(NC1CCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H14N2O4S/c14-13(15)10-6-3-7-11(8-10)18(16,17)12-9-4-1-2-5-9/h3,6-9,12H,1-2,4-5H2

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Potential Energy
Epot(MMFF94)=26.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.96901  SlogP: 1.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161796  Sterimol/B1: 2.46115  Sterimol/B2: 3.07851  Sterimol/B3: 5.1261
  Sterimol/B4: 6.16713  Sterimol/L: 13.8573 
 
 Surface and Volume Properties
  Accessible surface: 459.93  Positive charged surface: 234.653  Negative charged surface: 225.277  Volume: 228.5
  Hydrophobic surface: 304.57  Hydrophilic surface: 155.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.