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PUBCHEM-ZINC05832390

 MMsINC code: MMs03406166
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(=O)(=O)(N\N=C\C(C(OCC)=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O4S/c1-3-24-18(21)17(15-7-5-4-6-8-15)13-19-20-25(22,23)16-11-9-14(2)10-12-16/h4-13,17,20H,3H2,1-2H3/b19-13+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.65797  SlogP: 2.60602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139003  Sterimol/B1: 2.49432  Sterimol/B2: 4.7474  Sterimol/B3: 6.26462
  Sterimol/B4: 6.94349  Sterimol/L: 16.961 
 
 Surface and Volume Properties
  Accessible surface: 652.218  Positive charged surface: 374.643  Negative charged surface: 277.574  Volume: 337.625
  Hydrophobic surface: 500.371  Hydrophilic surface: 151.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.