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ENAMINE-ZINC03293549

 MMsINC code: MMs01354648
Type: Neutral
Formula: C18H18N2O5S2
SMILES:   S\1c2c(S(=O)(=O)N/C/1=N\CCc1ccc(OC)cc1)cc(cc2)C(OC)=O
InChI:   InChI=1/C18H18N2O5S2/c1-24-14-6-3-12(4-7-14)9-10-19-18-20-27(22,23)16-11-13(17(21)25-2)5-8-15(16)26-18/h3-8,11H,9-10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=47.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.483 g/mol  logS: -4.7968  SlogP: 2.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349161  Sterimol/B1: 2.2831  Sterimol/B2: 2.45211  Sterimol/B3: 4.79118
  Sterimol/B4: 6.52141  Sterimol/L: 21.8608 
 
 Surface and Volume Properties
  Accessible surface: 657.514  Positive charged surface: 388.198  Negative charged surface: 269.316  Volume: 349.125
  Hydrophobic surface: 469.942  Hydrophilic surface: 187.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.