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ENAMINE-ZINC06259798

 MMsINC code: MMs01660310
Type: Neutral
Formula: C7H8N2O4S2
SMILES:   S(C)c1ccc(S(=O)(=O)N)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H8N2O4S2/c1-14-7-3-2-5(15(8,12)13)4-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)

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Potential Energy
Epot(MMFF94)=36.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.283 g/mol  logS: -3.42312  SlogP: 0.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613078  Sterimol/B1: 2.7008  Sterimol/B2: 2.83088  Sterimol/B3: 3.15343
  Sterimol/B4: 6.53187  Sterimol/L: 12.3163 
 
 Surface and Volume Properties
  Accessible surface: 397.678  Positive charged surface: 162.328  Negative charged surface: 235.351  Volume: 186.5
  Hydrophobic surface: 162.871  Hydrophilic surface: 234.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01660311
ENAMINE-ZINC06259798