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CHEMBLOCK-ZINC01076368

 MMsINC code: MMs00514397
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S(CC(=O)c1oc(cc1)C)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H19N3O3S/c1-15-8-13-20(28-15)19(26)14-29-22-24-23-21(16-9-11-18(27-2)12-10-16)25(22)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -8.22464  SlogP: 4.81932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206887  Sterimol/B1: 3.19697  Sterimol/B2: 3.23381  Sterimol/B3: 3.71883
  Sterimol/B4: 8.52037  Sterimol/L: 20.7904 
 
 Surface and Volume Properties
  Accessible surface: 685.024  Positive charged surface: 399.543  Negative charged surface: 285.48  Volume: 375.125
  Hydrophobic surface: 572.274  Hydrophilic surface: 112.75
 
 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.