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CHEMBRIDGE-ZINC01216486

 MMsINC code: MMs00689504
Type: Neutral
Formula: C20H15F3N4O2S
SMILES:   s1cccc1CNC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(OC)cc2)c1
InChI:   InChI=1/C20H15F3N4O2S/c1-29-13-6-4-12(5-7-13)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-30-14/h2-10H,11H2,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.426 g/mol  logS: -5.97693  SlogP: 5.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125422  Sterimol/B1: 3.31817  Sterimol/B2: 3.888  Sterimol/B3: 4.83099
  Sterimol/B4: 5.08452  Sterimol/L: 21.907 
 
 Surface and Volume Properties
  Accessible surface: 692.528  Positive charged surface: 323.704  Negative charged surface: 368.824  Volume: 361.875
  Hydrophobic surface: 493.065  Hydrophilic surface: 199.463
 
 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.