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ENAMINE-ZINC05555045

 MMsINC code: MMs01621079
Type: Ionized
Formula: C17H25N2O5S+
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C17H24N2O5S/c1-10-5-7-19(8-6-10)9-12(20)18-15-13(16(21)23-3)11(2)14(25-15)17(22)24-4/h10H,5-9H2,1-4H3,(H,18,20)/p+1

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Potential Energy
Epot(MMFF94)=48.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.462 g/mol  logS: -3.7717  SlogP: 0.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387007  Sterimol/B1: 3.70332  Sterimol/B2: 3.76449  Sterimol/B3: 5.9021
  Sterimol/B4: 7.616  Sterimol/L: 17.1823 
 
 Surface and Volume Properties
  Accessible surface: 649.304  Positive charged surface: 500.423  Negative charged surface: 148.881  Volume: 347.625
  Hydrophobic surface: 516.913  Hydrophilic surface: 132.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01621078
ENAMINE-ZINC05555045