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IFLAB-ZINC02711663

 MMsINC code: MMs01998806
Type: Neutral
Formula: C17H14ClF3N2O2S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN=C2SCc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C17H14ClF3N2O2S2/c18-14-4-6-15(7-5-14)27(24,25)23-9-8-22-16(23)26-11-12-2-1-3-13(10-12)17(19,20)21/h1-7,10H,8-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.89 g/mol  logS: -6.55426  SlogP: 5.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904918  Sterimol/B1: 2.9063  Sterimol/B2: 4.87182  Sterimol/B3: 5.228
  Sterimol/B4: 7.81917  Sterimol/L: 15.2528 
 
 Surface and Volume Properties
  Accessible surface: 625.262  Positive charged surface: 269.481  Negative charged surface: 355.781  Volume: 342.375
  Hydrophobic surface: 437.795  Hydrophilic surface: 187.467
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.