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CHEMDIV-ZINC02924136

 MMsINC code: MMs00892004
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2nc(nc(N3CCCCC3)c2c(C)c1C(=O)Nc1ccccc1OCC)C
InChI:   InChI=1/C22H26N4O2S/c1-4-28-17-11-7-6-10-16(17)25-21(27)19-14(2)18-20(26-12-8-5-9-13-26)23-15(3)24-22(18)29-19/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.19875  SlogP: 4.94944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427281  Sterimol/B1: 3.18626  Sterimol/B2: 3.89743  Sterimol/B3: 4.39607
  Sterimol/B4: 8.33799  Sterimol/L: 17.6152 
 
 Surface and Volume Properties
  Accessible surface: 695.402  Positive charged surface: 462.88  Negative charged surface: 228.508  Volume: 391.375
  Hydrophobic surface: 598.01  Hydrophilic surface: 97.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.