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ENAMINE-ZINC06509214

 MMsINC code: MMs01665586
Type: Tautomer
Formula: C19H28N2O3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)CN1CC(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)/t12-,13+

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Potential Energy
Epot(MMFF94)=85.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -4.0781  SlogP: 3.32984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521561  Sterimol/B1: 2.36176  Sterimol/B2: 2.61697  Sterimol/B3: 5.17162
  Sterimol/B4: 8.59666  Sterimol/L: 17.8852 
 
 Surface and Volume Properties
  Accessible surface: 654.192  Positive charged surface: 500.362  Negative charged surface: 153.829  Volume: 353.625
  Hydrophobic surface: 548.723  Hydrophilic surface: 105.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01665585
ENAMINE-ZINC06509214