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PUBCHEM-ZINC02154210

 MMsINC code: MMs02877299
Type: Neutral
Formula: C15H12N2O3S
SMILES:   S(Oc1ncnc2c1cccc2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H12N2O3S/c1-11-6-8-12(9-7-11)21(18,19)20-15-13-4-2-3-5-14(13)16-10-17-15/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=58.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -5.01693  SlogP: 2.70592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512345  Sterimol/B1: 2.80366  Sterimol/B2: 3.36146  Sterimol/B3: 3.57336
  Sterimol/B4: 6.14447  Sterimol/L: 14.9473 
 
 Surface and Volume Properties
  Accessible surface: 489.175  Positive charged surface: 256.972  Negative charged surface: 229.977  Volume: 261.875
  Hydrophobic surface: 364.795  Hydrophilic surface: 124.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.