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MAYBRIDGE-ZINC04390443

 MMsINC code: MMs02174083
Type: Neutral
Formula: C16H12N2O3S
SMILES:   s1ccc(N=Nc2c3c(ccc2O)cccc3)c1C(OC)=O
InChI:   InChI=1/C16H12N2O3S/c1-21-16(20)15-12(8-9-22-15)17-18-14-11-5-3-2-4-10(11)6-7-13(14)19/h2-9,19H,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=81.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.98201  SlogP: 4.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476897  Sterimol/B1: 2.36868  Sterimol/B2: 2.38032  Sterimol/B3: 3.4931
  Sterimol/B4: 7.74057  Sterimol/L: 16.2539 
 
 Surface and Volume Properties
  Accessible surface: 531.314  Positive charged surface: 294.275  Negative charged surface: 225.111  Volume: 279.375
  Hydrophobic surface: 476.971  Hydrophilic surface: 54.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.