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ENAMINE-ZINC00065908

 MMsINC code: MMs01222840
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(C1CC(=O)N(C(C)C)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.51475  SlogP: 2.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127961  Sterimol/B1: 3.62385  Sterimol/B2: 3.9357  Sterimol/B3: 4.39605
  Sterimol/B4: 5.50723  Sterimol/L: 13.4176 
 
 Surface and Volume Properties
  Accessible surface: 493.398  Positive charged surface: 292.205  Negative charged surface: 201.193  Volume: 261.625
  Hydrophobic surface: 296.159  Hydrophilic surface: 197.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01222841
ENAMINE-ZINC00065908