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CHEMDIV-ZINC02466915

 MMsINC code: MMs00878517
Type: Neutral
Formula: C20H17N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H17N3O4S/c1-11-5-4-8-23-17(11)22-19-13(20(23)25)10-16(28-19)18(24)21-14-7-6-12(26-2)9-15(14)27-3/h4-10H,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=101.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -5.21832  SlogP: 3.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123403  Sterimol/B1: 2.4615  Sterimol/B2: 3.59485  Sterimol/B3: 3.81456
  Sterimol/B4: 6.8991  Sterimol/L: 20.3686 
 
 Surface and Volume Properties
  Accessible surface: 648.474  Positive charged surface: 399.181  Negative charged surface: 249.293  Volume: 350.5
  Hydrophobic surface: 543.917  Hydrophilic surface: 104.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.