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ENAMINE-ZINC06509214

 MMsINC code: MMs01665585
Type: Neutral
Formula: C19H29N2O3S+
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C19H28N2O3S/c1-12-8-13(2)10-21(9-12)11-16(22)20-18-17(19(23)24-3)14-6-4-5-7-15(14)25-18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t12-,13+

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Potential Energy
Epot(MMFF94)=44.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.518 g/mol  logS: -4.05371  SlogP: 1.91274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659713  Sterimol/B1: 2.15362  Sterimol/B2: 3.38349  Sterimol/B3: 6.49774
  Sterimol/B4: 7.76393  Sterimol/L: 18.0807 
 
 Surface and Volume Properties
  Accessible surface: 649.242  Positive charged surface: 512.449  Negative charged surface: 136.793  Volume: 360.375
  Hydrophobic surface: 539.859  Hydrophilic surface: 109.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01665586
ENAMINE-ZINC06509214