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CHEMBRIDGE-ZINC01212697

 MMsINC code: MMs00688747
Type: Neutral
Formula: C22H14F3N3S
SMILES:   s1cccc1C1=Nc2n(nc(C)c2-c2c3c(ccc2)cccc3)C(=C1)C(F)(F)F
InChI:   InChI=1/C22H14F3N3S/c1-13-20(16-9-4-7-14-6-2-3-8-15(14)16)21-26-17(18-10-5-11-29-18)12-19(22(23,24)25)28(21)27-13/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.435 g/mol  logS: -8.47725  SlogP: 7.03072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192702  Sterimol/B1: 2.48605  Sterimol/B2: 4.42047  Sterimol/B3: 5.59729
  Sterimol/B4: 9.69271  Sterimol/L: 13.8347 
 
 Surface and Volume Properties
  Accessible surface: 623.613  Positive charged surface: 252.372  Negative charged surface: 364.218  Volume: 352.75
  Hydrophobic surface: 503.517  Hydrophilic surface: 120.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.