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ASINEX-ZINC00856423

 MMsINC code: MMs00195263
Type: Neutral
Formula: C21H17N3O2S
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C21H17N3O2S/c1-14-6-4-9-16(12-14)20-23-24-21(26-20)27-13-19(25)22-18-11-5-8-15-7-2-3-10-17(15)18/h2-12H,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=99.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -9.32328  SlogP: 4.92902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00860966  Sterimol/B1: 2.38319  Sterimol/B2: 3.25982  Sterimol/B3: 3.27033
  Sterimol/B4: 6.70955  Sterimol/L: 21.3345 
 
 Surface and Volume Properties
  Accessible surface: 652.778  Positive charged surface: 335.577  Negative charged surface: 305.435  Volume: 351.625
  Hydrophobic surface: 513.265  Hydrophilic surface: 139.513
 
 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.