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ASINEX-ZINC05007345

 MMsINC code: MMs00434676
Type: Neutral
Formula: C17H17NO6S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CC(OC(C)(C)C)=O)C1=O
InChI:   InChI=1/C17H17NO6S/c1-17(2,3)24-14(19)8-18-15(20)13(25-16(18)21)7-10-4-5-11-12(6-10)23-9-22-11/h4-7H,8-9H2,1-3H3/b13-7+

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Potential Energy
Epot(MMFF94)=73.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -4.32957  SlogP: 2.7933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06174  Sterimol/B1: 2.16377  Sterimol/B2: 4.6716  Sterimol/B3: 5.89967
  Sterimol/B4: 6.23039  Sterimol/L: 15.1028 
 
 Surface and Volume Properties
  Accessible surface: 583.747  Positive charged surface: 347.841  Negative charged surface: 235.906  Volume: 316
  Hydrophobic surface: 351.918  Hydrophilic surface: 231.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.