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ENAMINE-ZINC05257005

 MMsINC code: MMs01602462
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S(=O)(=O)(\N=C(\N=C(/OCC)\C)/c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O3S/c1-4-23-15(3)19-18(16-8-6-5-7-9-16)20-24(21,22)17-12-10-14(2)11-13-17/h5-13H,4H2,1-3H3/b19-15+,20-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -5.1989  SlogP: 3.58542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101981  Sterimol/B1: 2.26184  Sterimol/B2: 3.1557  Sterimol/B3: 4.95762
  Sterimol/B4: 10.9147  Sterimol/L: 15.3758 
 
 Surface and Volume Properties
  Accessible surface: 614.756  Positive charged surface: 353.13  Negative charged surface: 261.626  Volume: 328.5
  Hydrophobic surface: 542.053  Hydrophilic surface: 72.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.