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CHEMBRIDGE-ZINC00658684

 MMsINC code: MMs00638402
Type: Neutral
Formula: C18H11F3N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(cc(C(F)(F)F)c1C#N)-c1ccccc1
InChI:   InChI=1/C18H11F3N4OS2/c19-18(20,21)13-8-14(11-4-2-1-3-5-11)24-16(12(13)9-22)28-10-15(26)25-17-23-6-7-27-17/h1-8H,10H2,(H,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.439 g/mol  logS: -6.72986  SlogP: 5.13788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609271  Sterimol/B1: 2.54079  Sterimol/B2: 2.63709  Sterimol/B3: 2.63904
  Sterimol/B4: 11.2655  Sterimol/L: 17.1731 
 
 Surface and Volume Properties
  Accessible surface: 629.283  Positive charged surface: 260.497  Negative charged surface: 363.251  Volume: 340.375
  Hydrophobic surface: 357.685  Hydrophilic surface: 271.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.