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IFLAB-ZINC02711657

 MMsINC code: MMs01998802
Type: Neutral
Formula: C13H15F3N2O2S2
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1S(=O)(=O)CC
InChI:   InChI=1/C13H15F3N2O2S2/c1-2-22(19,20)18-7-6-17-12(18)21-9-10-4-3-5-11(8-10)13(14,15)16/h3-5,8H,2,6-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.401 g/mol  logS: -4.32332  SlogP: 3.5378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109265  Sterimol/B1: 2.10254  Sterimol/B2: 4.07742  Sterimol/B3: 4.25968
  Sterimol/B4: 8.44458  Sterimol/L: 14.5161 
 
 Surface and Volume Properties
  Accessible surface: 551.434  Positive charged surface: 290.467  Negative charged surface: 260.967  Volume: 283.375
  Hydrophobic surface: 338.006  Hydrophilic surface: 213.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.