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ENAMINE-ZINC04863304

 MMsINC code: MMs01558050
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(\N=C\c2ccccc2OCC)c(N2CCCC2)cc1
InChI:   InChI=1/C23H31N3O3S/c1-4-26(5-2)30(27,28)20-13-14-22(25-15-9-10-16-25)21(17-20)24-18-19-11-7-8-12-23(19)29-6-3/h7-8,11-14,17-18H,4-6,9-10,15-16H2,1-3H3/b24-18+

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Potential Energy
Epot(MMFF94)=140.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.73498  SlogP: 4.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181573  Sterimol/B1: 3.43613  Sterimol/B2: 4.05065  Sterimol/B3: 6.17045
  Sterimol/B4: 8.92373  Sterimol/L: 16.6065 
 
 Surface and Volume Properties
  Accessible surface: 707.456  Positive charged surface: 489.707  Negative charged surface: 217.748  Volume: 424.375
  Hydrophobic surface: 574.537  Hydrophilic surface: 132.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.