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ASINEX-ZINC00845546

 MMsINC code: MMs00189754
Type: Ionized
Formula: C15H16NO7S-
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)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=21.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.359 g/mol  logS: -4.04536  SlogP: 0.65452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298509  Sterimol/B1: 2.19219  Sterimol/B2: 2.33165  Sterimol/B3: 3.69045
  Sterimol/B4: 11.9368  Sterimol/L: 15.8497 
 
 Surface and Volume Properties
  Accessible surface: 604.578  Positive charged surface: 347.613  Negative charged surface: 256.965  Volume: 307.875
  Hydrophobic surface: 354.261  Hydrophilic surface: 250.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00189753
ASINEX-ZINC00845546