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ASINEX-ZINC00174786

 MMsINC code: MMs00084439
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(CCC)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-2-6-11(12(14)15)13-18(16,17)9-10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.20694  SlogP: 1.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995388  Sterimol/B1: 2.48265  Sterimol/B2: 2.73328  Sterimol/B3: 4.8836
  Sterimol/B4: 7.50766  Sterimol/L: 13.7727 
 
 Surface and Volume Properties
  Accessible surface: 486.572  Positive charged surface: 281.179  Negative charged surface: 205.393  Volume: 248.875
  Hydrophobic surface: 311.36  Hydrophilic surface: 175.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00084440
ASINEX-ZINC00174786