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ENAMINE-ZINC06051969

 MMsINC code: MMs01651674
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)/C(=N\Nc1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C20H19N3O5S/c1-14(22-23-17-8-4-16(5-9-17)20(24)25)15-6-10-19(11-7-15)29(26,27)21-13-18-3-2-12-28-18/h2-12,21,23H,13H2,1H3,(H,24,25)/b22-14+

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Potential Energy
Epot(MMFF94)=69.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -4.63992  SlogP: 3.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624759  Sterimol/B1: 2.27718  Sterimol/B2: 3.2937  Sterimol/B3: 6.08994
  Sterimol/B4: 8.23592  Sterimol/L: 21.5687 
 
 Surface and Volume Properties
  Accessible surface: 688.029  Positive charged surface: 342.017  Negative charged surface: 346.012  Volume: 368.125
  Hydrophobic surface: 470.579  Hydrophilic surface: 217.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01651675
ENAMINE-ZINC06051969