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ENAMINE-ZINC02621090

 MMsINC code: MMs01255403
Type: Neutral
Formula: C17H13F3N4OS2
SMILES:   S1CCN=C1NC(=O)c1sc2n(nc(c2c1)C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H13F3N4OS2/c1-9-12-8-13(14(25)22-16-21-5-6-26-16)27-15(12)24(23-9)11-4-2-3-10(7-11)17(18,19)20/h2-4,7-8H,5-6H2,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.444 g/mol  logS: -7.15147  SlogP: 4.55832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233747  Sterimol/B1: 1.969  Sterimol/B2: 2.87639  Sterimol/B3: 4.05364
  Sterimol/B4: 9.30501  Sterimol/L: 18.556 
 
 Surface and Volume Properties
  Accessible surface: 618.477  Positive charged surface: 286.805  Negative charged surface: 325.995  Volume: 332.375
  Hydrophobic surface: 396.259  Hydrophilic surface: 222.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.