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ASINEX-ZINC00262023

 MMsINC code: MMs00102066
Type: Neutral
Formula: C10H13NO5S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.282 g/mol  logS: -1.49008  SlogP: -0.28118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131109  Sterimol/B1: 3.07305  Sterimol/B2: 3.60708  Sterimol/B3: 4.00019
  Sterimol/B4: 5.9156  Sterimol/L: 13.0895 
 
 Surface and Volume Properties
  Accessible surface: 441.583  Positive charged surface: 259.86  Negative charged surface: 181.723  Volume: 218.625
  Hydrophobic surface: 250.011  Hydrophilic surface: 191.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00102067
ASINEX-ZINC00262023