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CHEMDIV-ZINC00091143

 MMsINC code: MMs00832000
Type: Neutral
Formula: C12H17NO5S
SMILES:   S(=O)(=O)(NC(CCC)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S/c1-3-4-11(12(14)15)13-19(16,17)10-7-5-9(18-2)6-8-10/h5-8,11,13H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -2.31328  SlogP: 1.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847176  Sterimol/B1: 3.48672  Sterimol/B2: 3.82511  Sterimol/B3: 3.85851
  Sterimol/B4: 5.49024  Sterimol/L: 15.5427 
 
 Surface and Volume Properties
  Accessible surface: 493.395  Positive charged surface: 318.316  Negative charged surface: 175.079  Volume: 253.375
  Hydrophobic surface: 318.014  Hydrophilic surface: 175.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00832001
CHEMDIV-ZINC00091143