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ASINEX-ZINC01329683

 MMsINC code: MMs00236775
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1ncc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-14-6-5-7-15(2)25(14)20(26)13-27-19-11-10-16(12-22-19)21-23-17-8-3-4-9-18(17)24-21/h3-4,8-12,14-15H,5-7,13H2,1-2H3,(H,23,24)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.919 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: 0.0250086  Sterimol/B1: 3.01574  Sterimol/B2: 3.39588  Sterimol/B3: 3.60765
  Sterimol/B4: 6.37589  Sterimol/L: 20.0599 
 
 Surface and Volume Properties
  Accessible surface: 652.596  Positive charged surface: 424.224  Negative charged surface: 228.372  Volume: 363.125
  Hydrophobic surface: 524.747  Hydrophilic surface: 127.849
 
 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.