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ASINEX-ZINC01329569

 MMsINC code: MMs00236712
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-14-10-15(2)12-25(11-14)19(26)13-27-21-16(6-5-9-22-21)20-23-17-7-3-4-8-18(17)24-20/h3-9,14-15H,10-13H2,1-2H3,(H,23,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.78903  SlogP: 4.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310703  Sterimol/B1: 2.24051  Sterimol/B2: 4.98219  Sterimol/B3: 5.69424
  Sterimol/B4: 7.10152  Sterimol/L: 17.5973 
 
 Surface and Volume Properties
  Accessible surface: 652.972  Positive charged surface: 443.737  Negative charged surface: 209.236  Volume: 370
  Hydrophobic surface: 528.816  Hydrophilic surface: 124.156
 
 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.