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ASINEX-ZINC04966230

 MMsINC code: MMs00415078
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1cccc1-c1nn2c(N=C3C(CCC3)=C2NCCCOCC)c1
InChI:   InChI=1/C18H22N4OS/c1-2-23-10-5-9-19-18-13-6-3-7-14(13)20-17-12-15(21-22(17)18)16-8-4-11-24-16/h4,8,11-12,19H,2-3,5-7,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -3.83833  SlogP: 4.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210223  Sterimol/B1: 2.60718  Sterimol/B2: 2.88771  Sterimol/B3: 2.90962
  Sterimol/B4: 11.3457  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 636.814  Positive charged surface: 417.221  Negative charged surface: 219.593  Volume: 332.875
  Hydrophobic surface: 559.058  Hydrophilic surface: 77.756
 
 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.