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CHEMBLOCK-ZINC04718023

 MMsINC code: MMs00572896
Type: Neutral
Formula: C11H13NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C(OC)=O
InChI:   InChI=1/C11H13NO5S/c1-5-6(2)18-9(7(5)10(14)16-3)12-8(13)11(15)17-4/h1-4H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=76.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -2.81574  SlogP: 1.26304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287468  Sterimol/B1: 3.04531  Sterimol/B2: 3.05064  Sterimol/B3: 5.36245
  Sterimol/B4: 5.94894  Sterimol/L: 14.2577 
 
 Surface and Volume Properties
  Accessible surface: 492.66  Positive charged surface: 316.39  Negative charged surface: 176.269  Volume: 236.875
  Hydrophobic surface: 366.859  Hydrophilic surface: 125.801
 
 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.