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PUBCHEM-ZINC06192241

 MMsINC code: MMs03592221
Type: Ionized
Formula: C11H6NO4S2-
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)/p-1/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -4.4185  SlogP: 2.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218284  Sterimol/B1: 3.00386  Sterimol/B2: 3.579  Sterimol/B3: 4.93944
  Sterimol/B4: 6.27674  Sterimol/L: 11.7881 
 
 Surface and Volume Properties
  Accessible surface: 441.34  Positive charged surface: 131.81  Negative charged surface: 309.53  Volume: 221.625
  Hydrophobic surface: 274.682  Hydrophilic surface: 166.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03592220
PUBCHEM-ZINC06192241