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MAYBRIDGE-ZINC01048745

 MMsINC code: MMs02157642
Type: Neutral
Formula: C13H8F6N2O2S2
SMILES:   s1cccc1C(NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=N
InChI:   InChI=1/C13H8F6N2O2S2/c14-12(15,16)7-4-8(13(17,18)19)6-9(5-7)25(22,23)21-11(20)10-2-1-3-24-10/h1-6H,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.339 g/mol  logS: -5.69849  SlogP: 4.71257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160377  Sterimol/B1: 2.86161  Sterimol/B2: 4.43296  Sterimol/B3: 5.04246
  Sterimol/B4: 6.11051  Sterimol/L: 14.1066 
 
 Surface and Volume Properties
  Accessible surface: 534.169  Positive charged surface: 128.135  Negative charged surface: 406.034  Volume: 277.625
  Hydrophobic surface: 228.071  Hydrophilic surface: 306.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.