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PUBCHEM-ZINC05927181

 MMsINC code: MMs03447341
Type: Neutral
Formula: C19H11NO4S
SMILES:   s1cccc1C(Oc1cc2O\C(=C\c3cccnc3)\C(=O)c2cc1)=O
InChI:   InChI=1/C19H11NO4S/c21-18-14-6-5-13(23-19(22)17-4-2-8-25-17)10-15(14)24-16(18)9-12-3-1-7-20-11-12/h1-11H/b16-9+

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Potential Energy
Epot(MMFF94)=118.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -5.21108  SlogP: 3.9785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025482  Sterimol/B1: 3.10881  Sterimol/B2: 3.33939  Sterimol/B3: 3.93254
  Sterimol/B4: 5.24814  Sterimol/L: 19.8887 
 
 Surface and Volume Properties
  Accessible surface: 578.743  Positive charged surface: 309.574  Negative charged surface: 269.169  Volume: 306.25
  Hydrophobic surface: 503.869  Hydrophilic surface: 74.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.