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ASINEX-ZINC00234784

 MMsINC code: MMs00095469
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-/m0/s1

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Potential Energy
Epot(MMFF94)=38.2164 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: 0.0747366  Sterimol/B1: 1.99575  Sterimol/B2: 4.50911  Sterimol/B3: 4.7787
  Sterimol/B4: 5.55566  Sterimol/L: 14.7968 
 
 Surface and Volume Properties
  Accessible surface: 503.267  Positive charged surface: 270.013  Negative charged surface: 233.254  Volume: 258
  Hydrophobic surface: 326.501  Hydrophilic surface: 176.766
 
 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


MMs00095470
ASINEX-ZINC00234784