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PUBCHEM-ZINC05073035

 MMsINC code: MMs03197074
Type: Neutral
Formula: C19H13N3O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccncc3)cc1O)cccc2
InChI:   InChI=1/C19H13N3O2S/c23-16-11-13(21-18(24)12-7-9-20-10-8-12)5-6-14(16)19-22-15-3-1-2-4-17(15)25-19/h1-11,23H,(H,21,24)

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Potential Energy
Epot(MMFF94)=95.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -5.10555  SlogP: 4.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740627  Sterimol/B1: 2.41304  Sterimol/B2: 2.75598  Sterimol/B3: 2.83691
  Sterimol/B4: 5.97838  Sterimol/L: 19.738 
 
 Surface and Volume Properties
  Accessible surface: 581.885  Positive charged surface: 346.902  Negative charged surface: 234.983  Volume: 313.625
  Hydrophobic surface: 469.093  Hydrophilic surface: 112.792
 
 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: no related molecules available.