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ENAMINE-ZINC05494958

 MMsINC code: MMs01617098
Type: Ionized
Formula: C13H19N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)C=C
InChI:   InChI=1/C13H18N2O2S/c1-2-13(16)14-10-11(12-4-3-9-18-12)15-5-7-17-8-6-15/h2-4,9,11H,1,5-8,10H2,(H,14,16)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -1.99889  SlogP: 0.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36106  Sterimol/B1: 2.4621  Sterimol/B2: 2.70535  Sterimol/B3: 5.25215
  Sterimol/B4: 8.48303  Sterimol/L: 11.5105 
 
 Surface and Volume Properties
  Accessible surface: 479.083  Positive charged surface: 337.026  Negative charged surface: 142.057  Volume: 259.875
  Hydrophobic surface: 394.073  Hydrophilic surface: 85.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs01617097
ENAMINE-ZINC05494958