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PUBCHEM-ZINC05028148

 MMsINC code: MMs03190480
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(NCCCCC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H16N2O4S/c1-2-3-4-8-12-18(16,17)11-7-5-6-10(9-11)13(14)15/h5-7,9,12H,2-4,8H2,1H3

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Potential Energy
Epot(MMFF94)=17.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -3.57251  SlogP: 2.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870399  Sterimol/B1: 3.34843  Sterimol/B2: 4.00788  Sterimol/B3: 4.58561
  Sterimol/B4: 6.45107  Sterimol/L: 14.1785 
 
 Surface and Volume Properties
  Accessible surface: 495.069  Positive charged surface: 264.738  Negative charged surface: 230.331  Volume: 240.25
  Hydrophobic surface: 308.656  Hydrophilic surface: 186.413
 
 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.