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PUBCHEM-ZINC04560679

 MMsINC code: MMs03134188
Type: Neutral
Formula: C22H28N4OS
SMILES:   s1cc(nc1-n1ncc(C(=O)NCCCCCC)c1CCC)-c1ccccc1
InChI:   InChI=1/C22H28N4OS/c1-3-5-6-10-14-23-21(27)18-15-24-26(20(18)11-4-2)22-25-19(16-28-22)17-12-8-7-9-13-17/h7-9,12-13,15-16H,3-6,10-11,14H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=82.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -6.65649  SlogP: 5.25837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108758  Sterimol/B1: 2.78198  Sterimol/B2: 2.87987  Sterimol/B3: 4.12329
  Sterimol/B4: 8.2302  Sterimol/L: 23.9769 
 
 Surface and Volume Properties
  Accessible surface: 733.688  Positive charged surface: 492.314  Negative charged surface: 241.375  Volume: 398.5
  Hydrophobic surface: 618.989  Hydrophilic surface: 114.699
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.