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PUBCHEM-ZINC06047195

 MMsINC code: MMs03513227
Type: Ionized
Formula: C17H14NO5S-
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C17H15NO5S/c1-2-23-17(22)15-12(11-6-4-3-5-7-11)10-24-16(15)18-13(19)8-9-14(20)21/h3-10H,2H2,1H3,(H,18,19)(H,20,21)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=32.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -5.44941  SlogP: 1.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548271  Sterimol/B1: 2.54933  Sterimol/B2: 3.03992  Sterimol/B3: 4.10704
  Sterimol/B4: 8.66332  Sterimol/L: 17.9815 
 
 Surface and Volume Properties
  Accessible surface: 580.121  Positive charged surface: 300.56  Negative charged surface: 279.561  Volume: 307.625
  Hydrophobic surface: 383.668  Hydrophilic surface: 196.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03513226
PUBCHEM-ZINC06047195