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MAYBRIDGE-ZINC00095440

 MMsINC code: MMs02130928
Type: Neutral
Formula: C13H8F2N2O2S2
SMILES:   s1cccc1S(=O)(=O)\C(=C/Nc1ccc(F)cc1F)\C#N
InChI:   InChI=1/C13H8F2N2O2S2/c14-9-3-4-12(11(15)6-9)17-8-10(7-16)21(18,19)13-2-1-5-20-13/h1-6,8,17H/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.347 g/mol  logS: -4.38683  SlogP: 3.27708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762615  Sterimol/B1: 2.96274  Sterimol/B2: 3.94024  Sterimol/B3: 5.12888
  Sterimol/B4: 5.3134  Sterimol/L: 15.5118 
 
 Surface and Volume Properties
  Accessible surface: 506.236  Positive charged surface: 171.544  Negative charged surface: 334.693  Volume: 257.125
  Hydrophobic surface: 379.608  Hydrophilic surface: 126.628
 
 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.