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PUBCHEM-ZINC06093453

 MMsINC code: MMs03539679
Type: Neutral
Formula: C12H8N2O4S2
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)

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Potential Energy
Epot(MMFF94)=55.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -3.68482  SlogP: 2.6724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574105  Sterimol/B1: 2.1662  Sterimol/B2: 3.65797  Sterimol/B3: 4.32678
  Sterimol/B4: 6.00679  Sterimol/L: 13.9613 
 
 Surface and Volume Properties
  Accessible surface: 482.405  Positive charged surface: 216.967  Negative charged surface: 265.438  Volume: 249.125
  Hydrophobic surface: 262.753  Hydrophilic surface: 219.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03539680
PUBCHEM-ZINC06093453