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ENAMINE-ZINC06879595

 MMsINC code: MMs01708430
Type: Neutral
Formula: C17H21N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2c(noc2C)C)ccc1OC
InChI:   InChI=1/C17H21N3O6S/c1-11-16(12(2)26-19-11)17(21)18-13-4-5-14(24-3)15(10-13)27(22,23)20-6-8-25-9-7-20/h4-5,10H,6-9H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=98.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.436 g/mol  logS: -2.88342  SlogP: 1.57324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615869  Sterimol/B1: 2.19091  Sterimol/B2: 2.26381  Sterimol/B3: 5.29408
  Sterimol/B4: 8.67028  Sterimol/L: 16.6476 
 
 Surface and Volume Properties
  Accessible surface: 627.918  Positive charged surface: 409.442  Negative charged surface: 218.477  Volume: 342.625
  Hydrophobic surface: 499.164  Hydrophilic surface: 128.754
 
 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.