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ENAMINE-ZINC03342792

 MMsINC code: MMs01384213
Type: Neutral
Formula: C17H27N2O3S+
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C[NH+](C)C1CCCCC1
InChI:   InChI=1/C17H26N2O3S/c1-11-12(2)23-16(15(11)17(21)22-4)18-14(20)10-19(3)13-8-6-5-7-9-13/h13H,5-10H2,1-4H3,(H,18,20)/p+1

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Potential Energy
Epot(MMFF94)=46.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -3.75221  SlogP: 1.93744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115623  Sterimol/B1: 4.0154  Sterimol/B2: 4.93922  Sterimol/B3: 5.18221
  Sterimol/B4: 6.14232  Sterimol/L: 16.1018 
 
 Surface and Volume Properties
  Accessible surface: 616.574  Positive charged surface: 471.777  Negative charged surface: 144.797  Volume: 339.25
  Hydrophobic surface: 536.311  Hydrophilic surface: 80.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01384214
ENAMINE-ZINC03342792