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PUBCHEM-ZINC05779226

 MMsINC code: MMs03383241
Type: Neutral
Formula: C19H16F3N3O2S
SMILES:   S(C(C(=O)Nc1ccc(F)c(F)c1F)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H16F3N3O2S/c1-9-4-5-12(8-10(9)2)18-24-25-19(27-18)28-11(3)17(26)23-14-7-6-13(20)15(21)16(14)22/h4-8,11H,1-3H3,(H,23,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=97.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.416 g/mol  logS: -9.13147  SlogP: 4.89004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113488  Sterimol/B1: 2.51229  Sterimol/B2: 3.36945  Sterimol/B3: 3.72991
  Sterimol/B4: 4.8523  Sterimol/L: 21.6543 
 
 Surface and Volume Properties
  Accessible surface: 651.377  Positive charged surface: 314.319  Negative charged surface: 337.058  Volume: 344.375
  Hydrophobic surface: 503.196  Hydrophilic surface: 148.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.