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CHEMDIV-ZINC02961414

 MMsINC code: MMs00898737
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2ncccc2nc1-c1cc(NC(=O)c2cccc(OC)c2OC)ccc1
InChI:   InChI=1/C21H17N3O3S/c1-26-17-10-4-8-15(18(17)27-2)19(25)23-14-7-3-6-13(12-14)20-24-16-9-5-11-22-21(16)28-20/h3-12H,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=135.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.33276  SlogP: 4.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387454  Sterimol/B1: 2.93793  Sterimol/B2: 3.18483  Sterimol/B3: 4.35289
  Sterimol/B4: 8.53618  Sterimol/L: 19.0187 
 
 Surface and Volume Properties
  Accessible surface: 652.931  Positive charged surface: 423.351  Negative charged surface: 229.581  Volume: 356.125
  Hydrophobic surface: 568.1  Hydrophilic surface: 84.831
 
 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.