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ASINEX-ZINC05007364

 MMsINC code: MMs00434689
Type: Neutral
Formula: C16H17NO5S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OC(C)(C)C)=O)C1=O
InChI:   InChI=1/C16H17NO5S/c1-16(2,3)22-13(19)9-17-14(20)12(23-15(17)21)8-10-4-6-11(18)7-5-10/h4-8,18H,9H2,1-3H3/b12-8+

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Potential Energy
Epot(MMFF94)=62.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -4.01252  SlogP: 2.7702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605753  Sterimol/B1: 2.17547  Sterimol/B2: 4.66811  Sterimol/B3: 5.21989
  Sterimol/B4: 5.79947  Sterimol/L: 15.0982 
 
 Surface and Volume Properties
  Accessible surface: 558.973  Positive charged surface: 318.072  Negative charged surface: 240.901  Volume: 302.625
  Hydrophobic surface: 330.522  Hydrophilic surface: 228.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.