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ENAMINE-ZINC06509316

 MMsINC code: MMs01665694
Type: Neutral
Formula: C17H14F3N5O2S
SMILES:   s1c(nc(C)c1C(=O)NNC(=O)Cn1nc(cc1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C17H14F3N5O2S/c1-10-14(28-16(21-10)11-5-3-2-4-6-11)15(27)23-22-13(26)9-25-8-7-12(24-25)17(18,19)20/h2-8H,9H2,1H3,(H,22,26)(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.392 g/mol  logS: -5.17096  SlogP: 3.37292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166034  Sterimol/B1: 1.969  Sterimol/B2: 3.03623  Sterimol/B3: 3.65802
  Sterimol/B4: 9.33006  Sterimol/L: 19.1899 
 
 Surface and Volume Properties
  Accessible surface: 651.571  Positive charged surface: 306.592  Negative charged surface: 344.979  Volume: 337.875
  Hydrophobic surface: 406.196  Hydrophilic surface: 245.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.