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PUBCHEM-ZINC05095989

 MMsINC code: MMs03199478
Type: Neutral
Formula: C20H33N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)C(CCCC)CC
InChI:   InChI=1/C20H33N3O2S/c1-3-5-11-17(4-2)19(25)23(14-16-9-7-6-8-10-16)15-18(24)22-20-21-12-13-26-20/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,21,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.569 g/mol  logS: -5.77107  SlogP: 4.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102285  Sterimol/B1: 2.34558  Sterimol/B2: 3.37074  Sterimol/B3: 3.88032
  Sterimol/B4: 12.4216  Sterimol/L: 15.4235 
 
 Surface and Volume Properties
  Accessible surface: 670.778  Positive charged surface: 481.543  Negative charged surface: 189.235  Volume: 385
  Hydrophobic surface: 548.245  Hydrophilic surface: 122.533
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.