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ENAMINE-ZINC06789431

 MMsINC code: MMs01698846
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2c(nc1COCC(=O)Nc1ccccc1CC)cccc2
InChI:   InChI=1/C18H18N2O2S/c1-2-13-7-3-4-8-14(13)19-17(21)11-22-12-18-20-15-9-5-6-10-16(15)23-18/h3-10H,2,11-12H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.69013  SlogP: 4.28037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382526  Sterimol/B1: 2.51109  Sterimol/B2: 3.35288  Sterimol/B3: 4.49382
  Sterimol/B4: 7.26293  Sterimol/L: 18.1806 
 
 Surface and Volume Properties
  Accessible surface: 599.873  Positive charged surface: 351.798  Negative charged surface: 248.075  Volume: 312.5
  Hydrophobic surface: 508.854  Hydrophilic surface: 91.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.