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OTAVA-ZINC04811166

 MMsINC code: MMs02586259
Type: Neutral
Formula: C12H14N2O4S2
SMILES:   S(=O)(=O)(NC)c1c2c(ccc1)c(S(=O)(=O)NC)ccc2
InChI:   InChI=1/C12H14N2O4S2/c1-13-19(15,16)11-7-3-6-10-9(11)5-4-8-12(10)20(17,18)14-2/h3-8,13-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.386 g/mol  logS: -2.93872  SlogP: 0.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212791  Sterimol/B1: 2.29931  Sterimol/B2: 5.02051  Sterimol/B3: 5.05087
  Sterimol/B4: 5.5551  Sterimol/L: 12.0722 
 
 Surface and Volume Properties
  Accessible surface: 478.257  Positive charged surface: 276.258  Negative charged surface: 195.197  Volume: 258.375
  Hydrophobic surface: 316.572  Hydrophilic surface: 161.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.