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ENAMINE-ZINC05267427

 MMsINC code: MMs01605852
Type: Neutral
Formula: C18H12F3N3O2S
SMILES:   s1c2c(nc1C(O)(CC1=NNC(=O)c3c1cccc3)C(F)(F)F)cccc2
InChI:   InChI=1/C18H12F3N3O2S/c19-18(20,21)17(26,16-22-12-7-3-4-8-14(12)27-16)9-13-10-5-1-2-6-11(10)15(25)24-23-13/h1-8,26H,9H2,(H,24,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=120.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.373 g/mol  logS: -5.23865  SlogP: 4.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113223  Sterimol/B1: 2.31925  Sterimol/B2: 4.88578  Sterimol/B3: 4.92682
  Sterimol/B4: 5.88078  Sterimol/L: 15.577 
 
 Surface and Volume Properties
  Accessible surface: 559.167  Positive charged surface: 253.169  Negative charged surface: 305.998  Volume: 310.5
  Hydrophobic surface: 350.229  Hydrophilic surface: 208.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.