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PUBCHEM-ZINC06343491

 MMsINC code: MMs03677183
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)=67.7607 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: 0.124174  Sterimol/B1: 2.44605  Sterimol/B2: 3.35116  Sterimol/B3: 4.83647
  Sterimol/B4: 10.4674  Sterimol/L: 16.1233 
 
 Surface and Volume Properties
  Accessible surface: 610.686  Positive charged surface: 365.581  Negative charged surface: 245.104  Volume: 329
  Hydrophobic surface: 528.9  Hydrophilic surface: 81.786
 
 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.