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ASINEX-ZINC01223896

 MMsINC code: MMs00232559
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1cccc(NC(=O)CSc2nc3c(cc2C#N)cccc3C)c1C
InChI:   InChI=1/C20H16ClN3OS/c1-12-5-3-6-14-9-15(10-22)20(24-19(12)14)26-11-18(25)23-17-8-4-7-16(21)13(17)2/h3-9H,11H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -6.70867  SlogP: 5.10752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149304  Sterimol/B1: 2.46571  Sterimol/B2: 2.53575  Sterimol/B3: 3.26533
  Sterimol/B4: 9.45969  Sterimol/L: 18.2733 
 
 Surface and Volume Properties
  Accessible surface: 629.749  Positive charged surface: 311.403  Negative charged surface: 313.036  Volume: 347.625
  Hydrophobic surface: 481.574  Hydrophilic surface: 148.175
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.