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MAYBRIDGE-ZINC00091640

 MMsINC code: MMs02130382
Type: Ionized
Formula: C7H7N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C7H7N2O4S/c1-5-4-6(9(10)11)2-3-7(5)14(8,12)13/h2-4H,1H3,(H-,8,12,13)/q-1

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Potential Energy
Epot(MMFF94)=44.7345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -2.58658  SlogP: 0.87482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695106  Sterimol/B1: 2.40506  Sterimol/B2: 2.85732  Sterimol/B3: 3.46132
  Sterimol/B4: 6.15114  Sterimol/L: 11.1774 
 
 Surface and Volume Properties
  Accessible surface: 361.459  Positive charged surface: 117.33  Negative charged surface: 244.129  Volume: 166.5
  Hydrophobic surface: 179.829  Hydrophilic surface: 181.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02130381
MAYBRIDGE-ZINC00091640