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KEYORGANICS-ZINC01393557

 MMsINC code: MMs02101479
Type: Neutral
Formula: C16H18N2O3S
SMILES:   s1c(CC(OC)=O)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C16H18N2O3S/c1-20-14(19)11-13-15(12-5-3-2-4-6-12)17-16(22-13)18-7-9-21-10-8-18/h2-6H,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.06644  SlogP: 2.36217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0595688  Sterimol/B1: 2.33725  Sterimol/B2: 2.34125  Sterimol/B3: 4.56331
  Sterimol/B4: 9.42367  Sterimol/L: 14.2239 
 
 Surface and Volume Properties
  Accessible surface: 547.519  Positive charged surface: 389.424  Negative charged surface: 158.095  Volume: 294.375
  Hydrophobic surface: 481.145  Hydrophilic surface: 66.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.