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PUBCHEM-ZINC06192241

 MMsINC code: MMs03592220
Type: Neutral
Formula: C11H7NO4S2
SMILES:   s1c(\C=C/c2sccc2)c([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C11H7NO4S2/c13-11(14)10-6-8(12(15)16)9(18-10)4-3-7-2-1-5-17-7/h1-6H,(H,13,14)/b4-3-

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Potential Energy
Epot(MMFF94)=101.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -4.15805  SlogP: 3.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893616  Sterimol/B1: 2.31243  Sterimol/B2: 4.43211  Sterimol/B3: 5.30926
  Sterimol/B4: 5.4618  Sterimol/L: 12.1648 
 
 Surface and Volume Properties
  Accessible surface: 437.332  Positive charged surface: 166.833  Negative charged surface: 270.499  Volume: 224
  Hydrophobic surface: 261.39  Hydrophilic surface: 175.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03592221
PUBCHEM-ZINC06192241