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ASINEX-ZINC00722341

 MMsINC code: MMs00153460
Type: Ionized
Formula: C18H27N2O4S+
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C[NH+]1CCOCC1)C
InChI:   InChI=1/C18H26N2O4S/c1-3-24-18(22)16-13-5-4-12(2)10-14(13)25-17(16)19-15(21)11-20-6-8-23-9-7-20/h12H,3-11H2,1-2H3,(H,19,21)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -4.02993  SlogP: 0.90314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469708  Sterimol/B1: 2.57671  Sterimol/B2: 3.1113  Sterimol/B3: 4.41031
  Sterimol/B4: 10.4628  Sterimol/L: 17.6968 
 
 Surface and Volume Properties
  Accessible surface: 642.232  Positive charged surface: 503.258  Negative charged surface: 138.973  Volume: 351.75
  Hydrophobic surface: 513.717  Hydrophilic surface: 128.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00153459
ASINEX-ZINC00722341