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PUBCHEM-ZINC04795972

 MMsINC code: MMs03172438
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCCCC
InChI:   InChI=1/C19H33N3O2S/c1-6-7-8-10-22(14-16(23)21-18-20-9-11-25-18)17(24)12-15(2)13-19(3,4)5/h9,11,15H,6-8,10,12-14H2,1-5H3,(H,20,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.98479  SlogP: 4.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814911  Sterimol/B1: 2.37495  Sterimol/B2: 3.06412  Sterimol/B3: 4.34151
  Sterimol/B4: 12.4737  Sterimol/L: 17.6408 
 
 Surface and Volume Properties
  Accessible surface: 688.24  Positive charged surface: 478.32  Negative charged surface: 209.921  Volume: 378.125
  Hydrophobic surface: 511.806  Hydrophilic surface: 176.434
 
 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.