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MAYBRIDGE-ZINC00125658

 MMsINC code: MMs02136242
Type: Neutral
Formula: C11H11NO5S
SMILES:   S(=O)(=O)(\C(=C/c1oc(cc1)COC(=O)C)\C#N)C
InChI:   InChI=1/C11H11NO5S/c1-8(13)16-7-10-4-3-9(17-10)5-11(6-12)18(2,14)15/h3-5H,7H2,1-2H3/b11-5-

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Potential Energy
Epot(MMFF94)=34.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.71193  SlogP: 1.51818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105671  Sterimol/B1: 2.64431  Sterimol/B2: 3.8241  Sterimol/B3: 4.5019
  Sterimol/B4: 5.57879  Sterimol/L: 14.9096 
 
 Surface and Volume Properties
  Accessible surface: 480.658  Positive charged surface: 249.062  Negative charged surface: 231.595  Volume: 230.125
  Hydrophobic surface: 298.215  Hydrophilic surface: 182.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.