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PUBCHEM-ZINC02486198

 MMsINC code: MMs02889238
Type: Neutral
Formula: C13H10F2N2O2S
SMILES:   S(=O)(=O)(\N=C(\N)/c1ccccc1)c1ccc(F)cc1F
InChI:   InChI=1/C13H10F2N2O2S/c14-10-6-7-12(11(15)8-10)20(18,19)17-13(16)9-4-2-1-3-5-9/h1-8H,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.297 g/mol  logS: -4.36868  SlogP: 2.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598024  Sterimol/B1: 3.07739  Sterimol/B2: 3.07808  Sterimol/B3: 3.89924
  Sterimol/B4: 5.84703  Sterimol/L: 14.8475 
 
 Surface and Volume Properties
  Accessible surface: 481.567  Positive charged surface: 209.425  Negative charged surface: 272.142  Volume: 240.5
  Hydrophobic surface: 379.507  Hydrophilic surface: 102.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.