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CHEMBLOCK-ZINC04721898

 MMsINC code: MMs00573509
Type: Ionized
Formula: C16H23N2O5S+
SMILES:   s1c(C(=O)C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C16H22N2O5S/c1-4-23-16(21)13-10(2)14(11(3)19)24-15(13)17-12(20)9-18-5-7-22-8-6-18/h4-9H2,1-3H3,(H,17,20)/p+1

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Potential Energy
Epot(MMFF94)=75.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.435 g/mol  logS: -3.05156  SlogP: 0.28942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577525  Sterimol/B1: 2.55364  Sterimol/B2: 3.01196  Sterimol/B3: 4.61117
  Sterimol/B4: 11.1513  Sterimol/L: 15.4515 
 
 Surface and Volume Properties
  Accessible surface: 616.678  Positive charged surface: 448.811  Negative charged surface: 167.867  Volume: 330.125
  Hydrophobic surface: 471.953  Hydrophilic surface: 144.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00573508
CHEMBLOCK-ZINC04721898