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ASINEX-ZINC04895553

 MMsINC code: MMs00397842
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(CC(=O)NCC=C)c1nc(nc2c1cc(cc2)CC)-c1ccccc1
InChI:   InChI=1/C21H21N3OS/c1-3-12-22-19(25)14-26-21-17-13-15(4-2)10-11-18(17)23-20(24-21)16-8-6-5-7-9-16/h3,5-11,13H,1,4,12,14H2,2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=59.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -7.81068  SlogP: 4.25347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211266  Sterimol/B1: 2.05927  Sterimol/B2: 2.46836  Sterimol/B3: 3.76518
  Sterimol/B4: 12.0041  Sterimol/L: 17.5574 
 
 Surface and Volume Properties
  Accessible surface: 679.098  Positive charged surface: 387.58  Negative charged surface: 278.543  Volume: 361.375
  Hydrophobic surface: 486.632  Hydrophilic surface: 192.466
 
 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.