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ASINEX-ZINC00234784

 MMsINC code: MMs00095470
Type: Ionized
Formula: C13H16NO4S-
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)/p-1/b9-8+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=24.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -2.42651  SlogP: 0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954593  Sterimol/B1: 2.52007  Sterimol/B2: 3.90787  Sterimol/B3: 4.84507
  Sterimol/B4: 5.55369  Sterimol/L: 14.365 
 
 Surface and Volume Properties
  Accessible surface: 487.449  Positive charged surface: 247.669  Negative charged surface: 239.779  Volume: 258.375
  Hydrophobic surface: 327.314  Hydrophilic surface: 160.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00095469
ASINEX-ZINC00234784