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CHEMBRIDGE-ZINC04820287

 MMsINC code: MMs00792536
Type: Neutral
Formula: C15H19NO6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C15H19NO6S/c1-5-21-14(19)11(17)16-12-10(13(18)20-4)8-6-15(2,3)22-7-9(8)23-12/h5-7H2,1-4H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=100.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.384 g/mol  logS: -3.7765  SlogP: 2.15397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348008  Sterimol/B1: 3.11377  Sterimol/B2: 3.33774  Sterimol/B3: 3.58089
  Sterimol/B4: 7.71038  Sterimol/L: 17.9798 
 
 Surface and Volume Properties
  Accessible surface: 589.138  Positive charged surface: 395.651  Negative charged surface: 193.487  Volume: 303.625
  Hydrophobic surface: 388.456  Hydrophilic surface: 200.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.