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IBS-ZINC05093705

 MMsINC code: MMs01922299
Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1cccc1/C(=N\N1C(=Nc2c(cccc2)C1=O)COc1ccccc1)/C
InChI:   InChI=1/C21H17N3O2S/c1-15(19-12-7-13-27-19)23-24-20(14-26-16-8-3-2-4-9-16)22-18-11-6-5-10-17(18)21(24)25/h2-13H,14H2,1H3/b23-15+

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Potential Energy
Epot(MMFF94)=121.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.05015  SlogP: 4.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557884  Sterimol/B1: 2.25384  Sterimol/B2: 5.20713  Sterimol/B3: 6.5054
  Sterimol/B4: 8.85721  Sterimol/L: 15.4791 
 
 Surface and Volume Properties
  Accessible surface: 634.936  Positive charged surface: 320.813  Negative charged surface: 314.124  Volume: 351.25
  Hydrophobic surface: 587.204  Hydrophilic surface: 47.732
 
 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.