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ENAMINE-ZINC04987380

 MMsINC code: MMs01572708
Type: Neutral
Formula: C17H11F4N3O2S
SMILES:   S(C(C(=O)Nc1ccc(F)c(F)c1F)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H11F4N3O2S/c1-8(15(25)22-12-7-6-11(19)13(20)14(12)21)27-17-24-23-16(26-17)9-4-2-3-5-10(9)18/h2-8H,1H3,(H,22,25)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=83.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.352 g/mol  logS: -8.47861  SlogP: 4.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120259  Sterimol/B1: 2.4551  Sterimol/B2: 2.55952  Sterimol/B3: 3.66462
  Sterimol/B4: 5.49157  Sterimol/L: 20.736 
 
 Surface and Volume Properties
  Accessible surface: 601.661  Positive charged surface: 267.895  Negative charged surface: 333.766  Volume: 314.875
  Hydrophobic surface: 455.641  Hydrophilic surface: 146.02
 
 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.