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PUBCHEM-ZINC02044408

 MMsINC code: MMs02864375
Type: Neutral
Formula: C12H14N2O7S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C12H14N2O7S/c1-8(15)13-11(12(16)17)7-22(20,21)6-9-2-4-10(5-3-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=59.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.317 g/mol  logS: -2.43561  SlogP: 0.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067955  Sterimol/B1: 2.02883  Sterimol/B2: 3.24381  Sterimol/B3: 3.74585
  Sterimol/B4: 7.57735  Sterimol/L: 15.4948 
 
 Surface and Volume Properties
  Accessible surface: 529.132  Positive charged surface: 255.333  Negative charged surface: 273.799  Volume: 266.875
  Hydrophobic surface: 279.347  Hydrophilic surface: 249.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864376
PUBCHEM-ZINC02044408