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ASINEX-ZINC00901820

 MMsINC code: MMs00212704
Type: Neutral
Formula: C22H18F3N5O3S
SMILES:   S(CC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1nc(cc(n1)C(F)(F)F)-c1
occc1
InChI:   InChI=1/C22H18F3N5O3S/c1-13-19(20(32)30(29(13)2)14-7-4-3-5-8-14)28-18(31)12-34-21-26-15(16-9-6-10-33-16)11-17(27-21)22(23,24)25/h3-11H,12H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.478 g/mol  logS: -7.71198  SlogP: 4.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326695  Sterimol/B1: 2.26153  Sterimol/B2: 2.54489  Sterimol/B3: 5.86004
  Sterimol/B4: 8.87294  Sterimol/L: 22.1307 
 
 Surface and Volume Properties
  Accessible surface: 762.712  Positive charged surface: 372.283  Negative charged surface: 390.429  Volume: 414.75
  Hydrophobic surface: 516.365  Hydrophilic surface: 246.347
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.