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ENAMINE-ZINC06589764

 MMsINC code: MMs01680863
Type: Neutral
Formula: C17H12F3N5OS
SMILES:   S(C(Cc1ccccc1)C#N)c1nnnn1-c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C17H12F3N5OS/c18-17(19,20)26-14-8-6-13(7-9-14)25-16(22-23-24-25)27-15(11-21)10-12-4-2-1-3-5-12/h1-9,15H,10H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.377 g/mol  logS: -6.07254  SlogP: 4.20775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139253  Sterimol/B1: 2.30376  Sterimol/B2: 2.67458  Sterimol/B3: 5.64888
  Sterimol/B4: 8.81458  Sterimol/L: 14.7477 
 
 Surface and Volume Properties
  Accessible surface: 603.433  Positive charged surface: 226.092  Negative charged surface: 343.083  Volume: 321.625
  Hydrophobic surface: 373.186  Hydrophilic surface: 230.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.