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ASINEX-ZINC01339718

 MMsINC code: MMs00239341
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)N(CC(=O)NC1CCCC1)C1CC1)C)-c1ccccc1
InChI:   InChI=1/C23H26N4O2S/c1-15-19-13-20(30-23(19)27(25-15)18-9-3-2-4-10-18)22(29)26(17-11-12-17)14-21(28)24-16-7-5-6-8-16/h2-4,9-10,13,16-17H,5-8,11-12,14H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.99104  SlogP: 4.05882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093813  Sterimol/B1: 2.16328  Sterimol/B2: 2.57484  Sterimol/B3: 4.67827
  Sterimol/B4: 12.1687  Sterimol/L: 15.5542 
 
 Surface and Volume Properties
  Accessible surface: 677.364  Positive charged surface: 414.571  Negative charged surface: 256.964  Volume: 405.625
  Hydrophobic surface: 573.077  Hydrophilic surface: 104.287
 
 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.