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PUBCHEM-ZINC06093453

 MMsINC code: MMs03539680
Type: Ionized
Formula: C12H6N2O4S2-2
SMILES:   S(Sc1nc(ccc1)C(=O)[O-])c1nc(ccc1)C(=O)[O-]
InChI:   InChI=1/C12H8N2O4S2/c15-11(16)7-3-1-5-9(13-7)19-20-10-6-2-4-8(14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -4.20572  SlogP: 0.003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764172  Sterimol/B1: 3.27109  Sterimol/B2: 3.69523  Sterimol/B3: 4.08672
  Sterimol/B4: 6.30735  Sterimol/L: 13.7457 
 
 Surface and Volume Properties
  Accessible surface: 473.609  Positive charged surface: 175.427  Negative charged surface: 298.182  Volume: 246.625
  Hydrophobic surface: 285.281  Hydrophilic surface: 188.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03539679
PUBCHEM-ZINC06093453