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IFLAB-ZINC04106185

 MMsINC code: MMs02016327
Type: Neutral
Formula: C19H15F2N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)c2c(F)cccc2F)C1
InChI:   InChI=1/C19H15F2N3O2S/c1-11-5-7-12(8-6-11)24-18(13-9-27(26)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=125.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.41 g/mol  logS: -5.39345  SlogP: 4.00632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874372  Sterimol/B1: 3.07893  Sterimol/B2: 4.02115  Sterimol/B3: 4.30879
  Sterimol/B4: 9.32859  Sterimol/L: 13.7416 
 
 Surface and Volume Properties
  Accessible surface: 609.038  Positive charged surface: 325.973  Negative charged surface: 283.065  Volume: 329.25
  Hydrophobic surface: 523.969  Hydrophilic surface: 85.069
 
 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.