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ASINEX-ZINC06076406

 MMsINC code: MMs00441582
Type: Neutral
Formula: C15H17NO7S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C15H17NO7S/c1-4-22-14(20)11-8(3)12(15(21)23-5-2)24-13(11)16-9(17)6-7-10(18)19/h6-7H,4-5H2,1-3H3,(H,16,17)(H,18,19)/b7-6-

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Potential Energy
Epot(MMFF94)=83.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.367 g/mol  logS: -3.78491  SlogP: 1.98922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594684  Sterimol/B1: 2.08065  Sterimol/B2: 2.12925  Sterimol/B3: 5.0003
  Sterimol/B4: 11.4407  Sterimol/L: 15.8223 
 
 Surface and Volume Properties
  Accessible surface: 618.617  Positive charged surface: 377.034  Negative charged surface: 241.583  Volume: 307.375
  Hydrophobic surface: 395.735  Hydrophilic surface: 222.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.