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ASINEX-ZINC00875432

 MMsINC code: MMs00203420
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(CC(OCC)=O)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC
InChI:   InChI=1/C19H19N3O4S/c1-3-25-15-8-6-5-7-12(15)17-13(9-20)18(24)22-19(14(17)10-21)27-11-16(23)26-4-2/h5-8,13,17H,3-4,11H2,1-2H3,(H,22,24)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.86887  SlogP: 2.46997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809458  Sterimol/B1: 3.28604  Sterimol/B2: 3.29711  Sterimol/B3: 5.43967
  Sterimol/B4: 6.87162  Sterimol/L: 19.5714 
 
 Surface and Volume Properties
  Accessible surface: 653.909  Positive charged surface: 381.634  Negative charged surface: 272.275  Volume: 351.625
  Hydrophobic surface: 371.821  Hydrophilic surface: 282.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.