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ASINEX-ZINC00237810

 MMsINC code: MMs00096272
Type: Neutral
Formula: C11H13NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=24.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.82022  SlogP: 1.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149389  Sterimol/B1: 2.44159  Sterimol/B2: 3.68564  Sterimol/B3: 4.38417
  Sterimol/B4: 4.82963  Sterimol/L: 13.3993 
 
 Surface and Volume Properties
  Accessible surface: 443.123  Positive charged surface: 267.48  Negative charged surface: 175.643  Volume: 219.625
  Hydrophobic surface: 289.475  Hydrophilic surface: 153.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00096273
ASINEX-ZINC00237810