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ASINEX-ZINC02358356

 MMsINC code: MMs00270122
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1cccc1C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)C1CCCCC1
InChI:   InChI=1/C22H26N4O2S/c1-26-18-10-9-16(24-22(28)19-8-5-13-29-19)14-17(18)25-20(26)11-12-23-21(27)15-6-3-2-4-7-15/h5,8-10,13-15H,2-4,6-7,11-12H2,1H3,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=55.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.36919  SlogP: 4.48527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238054  Sterimol/B1: 2.23107  Sterimol/B2: 3.6178  Sterimol/B3: 3.75461
  Sterimol/B4: 7.83936  Sterimol/L: 24.0267 
 
 Surface and Volume Properties
  Accessible surface: 715.557  Positive charged surface: 460.578  Negative charged surface: 254.98  Volume: 392.625
  Hydrophobic surface: 612.314  Hydrophilic surface: 103.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.