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CHEMBLOCK-ZINC01427369

 MMsINC code: MMs00521790
Type: Neutral
Formula: C20H22N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1oc(nc1)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H22N2O3S/c1-14-21-13-19(25-14)15-5-9-17(10-6-15)22-26(23,24)18-11-7-16(8-12-18)20(2,3)4/h5-13,22H,1-4H3

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Potential Energy
Epot(MMFF94)=77.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -6.2683  SlogP: 4.74832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10897  Sterimol/B1: 2.45309  Sterimol/B2: 3.32124  Sterimol/B3: 4.54175
  Sterimol/B4: 9.23746  Sterimol/L: 16.1951 
 
 Surface and Volume Properties
  Accessible surface: 625.386  Positive charged surface: 380.962  Negative charged surface: 244.424  Volume: 351.875
  Hydrophobic surface: 458.414  Hydrophilic surface: 166.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.