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OTAVA-ZINC05376507

 MMsINC code: MMs02595877
Type: Neutral
Formula: C21H20N2O2S
SMILES:   S\1\C(=C\c2ccccc2OCC=C)\C(=O)N/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C21H20N2O2S/c1-4-11-25-18-8-6-5-7-16(18)13-19-20(24)23-21(26-19)22-17-12-14(2)9-10-15(17)3/h4-10,12-13H,1,11H2,2-3H3,(H,22,23,24)/b19-13-

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Potential Energy
Epot(MMFF94)=87.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -6.19029  SlogP: 4.75984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864126  Sterimol/B1: 2.43943  Sterimol/B2: 2.45561  Sterimol/B3: 6.17768
  Sterimol/B4: 8.55583  Sterimol/L: 17.9707 
 
 Surface and Volume Properties
  Accessible surface: 660.935  Positive charged surface: 386.826  Negative charged surface: 274.109  Volume: 353.625
  Hydrophobic surface: 497.991  Hydrophilic surface: 162.944
 
 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.