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CHEMBLOCK-ZINC00031349

 MMsINC code: MMs00485642
Type: Neutral
Formula: C13H16N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=57.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -2.05611  SlogP: 0.8827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951082  Sterimol/B1: 3.27568  Sterimol/B2: 4.17539  Sterimol/B3: 4.31593
  Sterimol/B4: 5.19302  Sterimol/L: 14.8324 
 
 Surface and Volume Properties
  Accessible surface: 513.984  Positive charged surface: 310.44  Negative charged surface: 203.543  Volume: 265
  Hydrophobic surface: 333.095  Hydrophilic surface: 180.889
 
 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


MMs00485643
CHEMBLOCK-ZINC00031349