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MAYBRIDGE-ZINC00080664

 MMsINC code: MMs02128845
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1cc(C)c(C(OCC)=O)c1NC(=O)CC(OCC)=O
InChI:   InChI=1/C13H17NO5S/c1-4-18-10(16)6-9(15)14-12-11(8(3)7-20-12)13(17)19-5-2/h7H,4-6H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=56.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -3.03869  SlogP: 2.12492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289483  Sterimol/B1: 2.97472  Sterimol/B2: 3.61858  Sterimol/B3: 4.95645
  Sterimol/B4: 6.51149  Sterimol/L: 16.2891 
 
 Surface and Volume Properties
  Accessible surface: 558.252  Positive charged surface: 350.605  Negative charged surface: 207.647  Volume: 270.125
  Hydrophobic surface: 412.698  Hydrophilic surface: 145.554
 
 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.