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ENAMINE-ZINC03381372

 MMsINC code: MMs01407177
Type: Neutral
Formula: C17H19N3O6S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC(=O)NCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H19N3O6S/c1-2-18-17(23)20-15(21)11-26-16(22)10-19-27(24,25)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,19H,2,10-11H2,1H3,(H2,18,20,21,23)

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Potential Energy
Epot(MMFF94)=30.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.42 g/mol  logS: -4.23722  SlogP: 0.507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323855  Sterimol/B1: 3.39204  Sterimol/B2: 4.49271  Sterimol/B3: 4.62983
  Sterimol/B4: 6.7156  Sterimol/L: 20.3202 
 
 Surface and Volume Properties
  Accessible surface: 672.693  Positive charged surface: 389.6  Negative charged surface: 271.975  Volume: 340.875
  Hydrophobic surface: 413.096  Hydrophilic surface: 259.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.