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ASINEX-ZINC04455776

 MMsINC code: MMs00338630
Type: Tautomer
Formula: C21H13Cl2N3S
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1/C(=C\c1sccc1)/C#N)cccc2
InChI:   InChI=1/C21H13Cl2N3S/c22-16-8-7-14(18(23)11-16)13-26-20-6-2-1-5-19(20)25-21(26)15(12-24)10-17-4-3-9-27-17/h1-11H,13H2/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.328 g/mol  logS: -7.2078  SlogP: 6.78348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936212  Sterimol/B1: 2.42344  Sterimol/B2: 3.8378  Sterimol/B3: 4.37917
  Sterimol/B4: 10.6403  Sterimol/L: 15.4155 
 
 Surface and Volume Properties
  Accessible surface: 610.521  Positive charged surface: 236.164  Negative charged surface: 374.357  Volume: 353.875
  Hydrophobic surface: 550.124  Hydrophilic surface: 60.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00338629
ASINEX-ZINC04455776