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ASINEX-ZINC00891584

 MMsINC code: MMs00209607
Type: Neutral
Formula: C21H18N2O3S
SMILES:   S(CC(OCc1ccccc1)=O)c1nc2cc(OCC)ccc2cc1C#N
InChI:   InChI=1/C21H18N2O3S/c1-2-25-18-9-8-16-10-17(12-22)21(23-19(16)11-18)27-14-20(24)26-13-15-6-4-3-5-7-15/h3-11H,2,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=76.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -6.21067  SlogP: 4.60708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268985  Sterimol/B1: 1.969  Sterimol/B2: 3.6173  Sterimol/B3: 3.61804
  Sterimol/B4: 12.2577  Sterimol/L: 17.8612 
 
 Surface and Volume Properties
  Accessible surface: 690.944  Positive charged surface: 397.23  Negative charged surface: 288.305  Volume: 357.125
  Hydrophobic surface: 497.333  Hydrophilic surface: 193.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.