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PUBCHEM-ZINC03870385

 MMsINC code: MMs03079543
Type: Ionized
Formula: C13H15N2O7S-
SMILES:   S(=O)(=O)(NCC(C(CC)C=O)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/p-1/t9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=13.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.336 g/mol  logS: -2.65732  SlogP: -0.5357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105659  Sterimol/B1: 2.4784  Sterimol/B2: 4.0588  Sterimol/B3: 4.10961
  Sterimol/B4: 7.63542  Sterimol/L: 15.359 
 
 Surface and Volume Properties
  Accessible surface: 547.528  Positive charged surface: 246.973  Negative charged surface: 300.555  Volume: 283.75
  Hydrophobic surface: 270.42  Hydrophilic surface: 277.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03079542
PUBCHEM-ZINC03870385