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ASINEX-ZINC00922190

 MMsINC code: MMs00221726
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(CC(OC)=O)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C20H20N2O2S/c1-4-14-8-9-17-16(11-14)20(25-12-18(23)24-3)22-19(21-17)15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -8.02397  SlogP: 4.43269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220788  Sterimol/B1: 2.0344  Sterimol/B2: 3.44808  Sterimol/B3: 6.9579
  Sterimol/B4: 7.77015  Sterimol/L: 16.4108 
 
 Surface and Volume Properties
  Accessible surface: 633.846  Positive charged surface: 394.688  Negative charged surface: 228.801  Volume: 341.75
  Hydrophobic surface: 510.86  Hydrophilic surface: 122.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.