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ASINEX-ZINC04852532

 MMsINC code: MMs00382538
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc2cccnc2n1Cc1ccccc1
InChI:   InChI=1/C21H24N4OS/c26-19(23-17-10-5-2-6-11-17)15-27-21-24-18-12-7-13-22-20(18)25(21)14-16-8-3-1-4-9-16/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.71226  SlogP: 4.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507282  Sterimol/B1: 2.25728  Sterimol/B2: 2.6621  Sterimol/B3: 4.87912
  Sterimol/B4: 9.97761  Sterimol/L: 18.1989 
 
 Surface and Volume Properties
  Accessible surface: 671.962  Positive charged surface: 465.512  Negative charged surface: 206.45  Volume: 368.875
  Hydrophobic surface: 573.652  Hydrophilic surface: 98.31
 
 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.