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PUBCHEM-ZINC05978333

 MMsINC code: MMs03473678
Type: Neutral
Formula: C22H39N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(CC(C)(C)C)C)CCCC)C(=O)NCCCC
InChI:   InChI=1/C22H39N3O2S/c1-7-9-11-23-21(27)18-16-28-19(24-18)15-25(12-10-8-2)20(26)13-17(3)14-22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.639 g/mol  logS: -5.81437  SlogP: 5.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864429  Sterimol/B1: 2.60113  Sterimol/B2: 5.16348  Sterimol/B3: 6.43928
  Sterimol/B4: 8.09316  Sterimol/L: 18.9392 
 
 Surface and Volume Properties
  Accessible surface: 782.888  Positive charged surface: 548.993  Negative charged surface: 233.895  Volume: 434.75
  Hydrophobic surface: 600.657  Hydrophilic surface: 182.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.