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PUBCHEM-ZINC01085375

 MMsINC code: MMs02766736
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C19H16N2O4S/c1-13(22)21-26(24,25)16-9-7-15(8-10-16)20-12-18-17-5-3-2-4-14(17)6-11-19(18)23/h2-12,23H,1H3,(H,21,22)/b20-12+

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Potential Energy
Epot(MMFF94)=52.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -5.25809  SlogP: 3.1208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059817  Sterimol/B1: 2.48778  Sterimol/B2: 4.71971  Sterimol/B3: 5.29276
  Sterimol/B4: 6.49316  Sterimol/L: 18.1291 
 
 Surface and Volume Properties
  Accessible surface: 604.7  Positive charged surface: 314.398  Negative charged surface: 279.685  Volume: 327.5
  Hydrophobic surface: 446.659  Hydrophilic surface: 158.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.