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ENAMINE-ZINC05578174

 MMsINC code: MMs01625199
Type: Neutral
Formula: C19H26NO2S+
SMILES:   s1c2c([n+](c1)CC(OC1CC(CCC1C(C)C)C)=O)cccc2
InChI:   InChI=1/C19H26NO2S/c1-13(2)15-9-8-14(3)10-17(15)22-19(21)11-20-12-23-18-7-5-4-6-16(18)20/h4-7,12-15,17H,8-11H2,1-3H3/q+1/t14-,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -5.56635  SlogP: 4.4592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891997  Sterimol/B1: 2.48916  Sterimol/B2: 2.72638  Sterimol/B3: 4.67948
  Sterimol/B4: 7.48758  Sterimol/L: 15.1165 
 
 Surface and Volume Properties
  Accessible surface: 563.88  Positive charged surface: 362.707  Negative charged surface: 201.173  Volume: 335.375
  Hydrophobic surface: 474.014  Hydrophilic surface: 89.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.