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ASINEX-ZINC00882851

 MMsINC code: MMs00206716
Type: Neutral
Formula: C21H22N4OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C21H22N4OS/c1-14-7-6-9-16(11-14)22-18(26)13-27-20-24-23-19-17-10-5-4-8-15(17)12-21(2,3)25(19)20/h4-11H,12-13H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=99.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -7.49483  SlogP: 4.58699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254935  Sterimol/B1: 2.70772  Sterimol/B2: 3.55935  Sterimol/B3: 4.02606
  Sterimol/B4: 5.60516  Sterimol/L: 21.0208 
 
 Surface and Volume Properties
  Accessible surface: 645.197  Positive charged surface: 382.032  Negative charged surface: 263.164  Volume: 363.25
  Hydrophobic surface: 512.289  Hydrophilic surface: 132.908
 
 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.