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ASINEX-ZINC00882854

 MMsINC code: MMs00206718
Type: Neutral
Formula: C22H24N4OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C22H24N4OS/c1-14-8-7-11-18(15(14)2)23-19(27)13-28-21-25-24-20-17-10-6-5-9-16(17)12-22(3,4)26(20)21/h5-11H,12-13H2,1-4H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=114.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -7.6553  SlogP: 4.89541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227713  Sterimol/B1: 3.09762  Sterimol/B2: 3.62185  Sterimol/B3: 3.95655
  Sterimol/B4: 5.26444  Sterimol/L: 21.0825 
 
 Surface and Volume Properties
  Accessible surface: 660.15  Positive charged surface: 391.583  Negative charged surface: 268.568  Volume: 378.5
  Hydrophobic surface: 537.484  Hydrophilic surface: 122.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.