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ASINEX-ZINC00720956

 MMsINC code: MMs00153350
Type: Neutral
Formula: C22H17F3N4O2S
SMILES:   S(C)c1ccccc1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2ccc(OC)cc2)c1
InChI:   InChI=1/C22H17F3N4O2S/c1-31-14-9-7-13(8-10-14)16-11-19(22(23,24)25)29-20(26-16)12-17(28-29)21(30)27-15-5-3-4-6-18(15)32-2/h3-12H,1-2H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.464 g/mol  logS: -7.24762  SlogP: 5.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134588  Sterimol/B1: 3.11021  Sterimol/B2: 3.87568  Sterimol/B3: 4.86175
  Sterimol/B4: 5.35408  Sterimol/L: 22.2157 
 
 Surface and Volume Properties
  Accessible surface: 713.793  Positive charged surface: 343.83  Negative charged surface: 369.963  Volume: 389.875
  Hydrophobic surface: 500.624  Hydrophilic surface: 213.169
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.