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CHEMBLOCK-ZINC02869517

 MMsINC code: MMs00533992
Type: Neutral
Formula: C13H20N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(C)C
InChI:   InChI=1/C13H20N2O3S/c1-6-18-13(17)11-8(2)9(3)19-12(11)14-10(16)7-15(4)5/h6-7H2,1-5H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=82.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -2.63267  SlogP: 2.04174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051564  Sterimol/B1: 2.34139  Sterimol/B2: 2.45026  Sterimol/B3: 4.48409
  Sterimol/B4: 10.2977  Sterimol/L: 13.8763 
 
 Surface and Volume Properties
  Accessible surface: 548.144  Positive charged surface: 391.409  Negative charged surface: 156.736  Volume: 274.375
  Hydrophobic surface: 462.066  Hydrophilic surface: 86.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.