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ASINEX-ZINC04848998

 MMsINC code: MMs00379389
Type: Neutral
Formula: C20H15N3O3S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1nc2cc(ccc2cc1C#N)C
InChI:   InChI=1/C20H15N3O3S/c1-12-2-3-13-7-14(9-21)20(23-16(13)6-12)27-10-19(24)22-15-4-5-17-18(8-15)26-11-25-17/h2-8H,10-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -6.08246  SlogP: 3.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010217  Sterimol/B1: 1.96935  Sterimol/B2: 2.59273  Sterimol/B3: 2.95762
  Sterimol/B4: 10.3761  Sterimol/L: 19.5694 
 
 Surface and Volume Properties
  Accessible surface: 641.831  Positive charged surface: 373.005  Negative charged surface: 263.516  Volume: 339.375
  Hydrophobic surface: 425.112  Hydrophilic surface: 216.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.