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ASINEX-ZINC01332156

 MMsINC code: MMs00237780
Type: Neutral
Formula: C22H22FN5S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2N2CCN(CC2)c2ccc(F)cc2)c1
InChI:   InChI=1/C22H22FN5S/c1-15-16(2)24-21-14-19(20-4-3-13-29-20)25-28(21)22(15)27-11-9-26(10-12-27)18-7-5-17(23)6-8-18/h3-8,13-14H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -5.3635  SlogP: 4.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068971  Sterimol/B1: 1.97455  Sterimol/B2: 3.25989  Sterimol/B3: 3.4848
  Sterimol/B4: 12.2589  Sterimol/L: 16.5705 
 
 Surface and Volume Properties
  Accessible surface: 646.74  Positive charged surface: 361.696  Negative charged surface: 285.043  Volume: 381.25
  Hydrophobic surface: 596.472  Hydrophilic surface: 50.268
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.