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ENAMINE-ZINC05981368

 MMsINC code: MMs01649555
Type: Neutral
Formula: C19H24ClN3O3S
SMILES:   Clc1ccccc1OCc1oc(SCC(=O)NC2CCCC(C)C2C)nn1
InChI:   InChI=1/C19H24ClN3O3S/c1-12-6-5-8-15(13(12)2)21-17(24)11-27-19-23-22-18(26-19)10-25-16-9-4-3-7-14(16)20/h3-4,7,9,12-13,15H,5-6,8,10-11H2,1-2H3,(H,21,24)/t12-,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.938 g/mol  logS: -7.03448  SlogP: 4.6014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335489  Sterimol/B1: 2.4456  Sterimol/B2: 3.61781  Sterimol/B3: 5.58888
  Sterimol/B4: 6.13457  Sterimol/L: 21.9376 
 
 Surface and Volume Properties
  Accessible surface: 694.36  Positive charged surface: 389.813  Negative charged surface: 304.547  Volume: 372.25
  Hydrophobic surface: 502.967  Hydrophilic surface: 191.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.