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PUBCHEM-ZINC03190383

 MMsINC code: MMs03006429
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H14N2O4S/c1-3-11(4-2)17(15,16)10-8-6-5-7-9(10)12(13)14/h5-8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=39.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.74309  SlogP: 1.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21042  Sterimol/B1: 2.25783  Sterimol/B2: 2.43144  Sterimol/B3: 4.8901
  Sterimol/B4: 6.60094  Sterimol/L: 11.6465 
 
 Surface and Volume Properties
  Accessible surface: 422.625  Positive charged surface: 223.727  Negative charged surface: 198.898  Volume: 224.25
  Hydrophobic surface: 277.055  Hydrophilic surface: 145.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.