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ASINEX-ZINC01329318

 MMsINC code: MMs00236616
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-14-7-5-8-15(2)25(14)19(26)13-27-21-16(9-6-12-22-21)20-23-17-10-3-4-11-18(17)24-20/h3-4,6,9-12,14-15H,5,7-8,13H2,1-2H3,(H,23,24)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.03991  SlogP: 4.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435155  Sterimol/B1: 2.73205  Sterimol/B2: 2.9631  Sterimol/B3: 4.40366
  Sterimol/B4: 9.74454  Sterimol/L: 16.6921 
 
 Surface and Volume Properties
  Accessible surface: 640.179  Positive charged surface: 433.493  Negative charged surface: 206.686  Volume: 363.125
  Hydrophobic surface: 535.421  Hydrophilic surface: 104.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.