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ASINEX-ZINC00234792

 MMsINC code: MMs00095471
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C13H17NO4S/c1-10(2)12(13(15)16)14-19(17,18)9-8-11-6-4-3-5-7-11/h3-10,12,14H,1-2H3,(H,15,16)/b9-8+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.16606  SlogP: 1.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105793  Sterimol/B1: 2.21071  Sterimol/B2: 2.94128  Sterimol/B3: 4.87855
  Sterimol/B4: 6.3444  Sterimol/L: 14.3105 
 
 Surface and Volume Properties
  Accessible surface: 494.7  Positive charged surface: 265.733  Negative charged surface: 228.968  Volume: 257.5
  Hydrophobic surface: 304.253  Hydrophilic surface: 190.447
 
 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


MMs00095472
ASINEX-ZINC00234792