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PEAKDALE-ZINC01496392

 MMsINC code: MMs02609998
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(c1ccccc1C(O)=O)c1nc(OC)nc(OC)c1
InChI:   InChI=1/C13H12N2O4S/c1-18-10-7-11(15-13(14-10)19-2)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=32.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.42742  SlogP: 2.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172636  Sterimol/B1: 3.52995  Sterimol/B2: 4.19274  Sterimol/B3: 5.05848
  Sterimol/B4: 6.11924  Sterimol/L: 14.1353 
 
 Surface and Volume Properties
  Accessible surface: 502.211  Positive charged surface: 338.512  Negative charged surface: 163.7  Volume: 256.875
  Hydrophobic surface: 344.149  Hydrophilic surface: 158.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02609999
PEAKDALE-ZINC01496392