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CHEMBRIDGE-ZINC02863602

 MMsINC code: MMs00728845
Type: Neutral
Formula: C22H16F3N3O2S
SMILES:   s1cccc1C(=O)NC1(N=C(N(Cc2ccccc2)C1=O)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C22H16F3N3O2S/c23-22(24,25)21(27-19(29)17-12-7-13-31-17)20(30)28(14-15-8-3-1-4-9-15)18(26-21)16-10-5-2-6-11-16/h1-13H,14H2,(H,27,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=116.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.449 g/mol  logS: -6.70993  SlogP: 4.912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113905  Sterimol/B1: 2.98264  Sterimol/B2: 4.03659  Sterimol/B3: 4.57025
  Sterimol/B4: 9.23955  Sterimol/L: 16.3598 
 
 Surface and Volume Properties
  Accessible surface: 642.66  Positive charged surface: 288.419  Negative charged surface: 354.241  Volume: 374
  Hydrophobic surface: 502.738  Hydrophilic surface: 139.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.