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CHEMSTAR-ZINC03098187

 MMsINC code: MMs01083148
Type: Ionized
Formula: C7H7N2O3S-
SMILES:   S(=O)(=O)([O-])N=Nc1ccc(cc1)C
InChI:   InChI=1/C7H8N2O3S/c1-6-2-4-7(5-3-6)8-9-13(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=38.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -2.13173  SlogP: 1.53892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411012  Sterimol/B1: 2.94468  Sterimol/B2: 3.27349  Sterimol/B3: 3.61142
  Sterimol/B4: 3.7079  Sterimol/L: 12.1433 
 
 Surface and Volume Properties
  Accessible surface: 380.838  Positive charged surface: 145.134  Negative charged surface: 235.704  Volume: 159.75
  Hydrophobic surface: 249.105  Hydrophilic surface: 131.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01083147
CHEMSTAR-ZINC03098187