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ASINEX-ZINC04413816

 MMsINC code: MMs00334533
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ccccc2)C1
InChI:   InChI=1/C22H22N4OS/c27-20-14-16(21-7-4-12-28-21)13-19-18(20)15-23-22(24-19)26-10-8-25(9-11-26)17-5-2-1-3-6-17/h1-7,12,15-16H,8-11,13-14H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=167.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -4.7217  SlogP: 3.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308738  Sterimol/B1: 3.30107  Sterimol/B2: 3.45524  Sterimol/B3: 3.7221
  Sterimol/B4: 6.55485  Sterimol/L: 20.1488 
 
 Surface and Volume Properties
  Accessible surface: 654.085  Positive charged surface: 418.348  Negative charged surface: 235.737  Volume: 367.375
  Hydrophobic surface: 569.317  Hydrophilic surface: 84.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.