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ENAMINE-ZINC03337750

 MMsINC code: MMs01380984
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1cc(Nc2ncnc3scc(c23)-c2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C20H16ClN3O2S/c1-25-14-6-3-12(4-7-14)15-10-27-20-18(15)19(22-11-23-20)24-16-9-13(21)5-8-17(16)26-2/h3-11H,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -7.74568  SlogP: 5.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084572  Sterimol/B1: 3.37646  Sterimol/B2: 3.74161  Sterimol/B3: 4.39313
  Sterimol/B4: 8.75113  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 593.643  Positive charged surface: 341.479  Negative charged surface: 247.604  Volume: 351.5
  Hydrophobic surface: 516.983  Hydrophilic surface: 76.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.