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CHEMBRIDGE-ZINC01059253

 MMsINC code: MMs00655600
Type: Neutral
Formula: C19H17F3N2O2S
SMILES:   S1c2c(NC(=O)C1CC(=O)NCCc1ccccc1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C19H17F3N2O2S/c20-19(21,22)13-6-7-15-14(10-13)24-18(26)16(27-15)11-17(25)23-9-8-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,23,25)(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.417 g/mol  logS: -5.69762  SlogP: 4.17867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441606  Sterimol/B1: 3.78944  Sterimol/B2: 4.02503  Sterimol/B3: 4.06432
  Sterimol/B4: 6.84626  Sterimol/L: 18.758 
 
 Surface and Volume Properties
  Accessible surface: 627.381  Positive charged surface: 301.256  Negative charged surface: 326.125  Volume: 336
  Hydrophobic surface: 390.724  Hydrophilic surface: 236.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.