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IBS-ZINC05454191

 MMsINC code: MMs01949607
Type: Neutral
Formula: C16H14Cl2N4O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2[nH]c3cc(Cl)cnc3n2)cc1C
InChI:   InChI=1/C16H14Cl2N4O2S/c1-8-3-11(13(24-2)5-10(8)18)20-14(23)7-25-16-21-12-4-9(17)6-19-15(12)22-16/h3-6H,7H2,1-2H3,(H,20,23)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.286 g/mol  logS: -7.0825  SlogP: 4.31252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111224  Sterimol/B1: 2.12262  Sterimol/B2: 2.53791  Sterimol/B3: 3.14632
  Sterimol/B4: 8.84802  Sterimol/L: 20.8844 
 
 Surface and Volume Properties
  Accessible surface: 628.302  Positive charged surface: 345.646  Negative charged surface: 282.656  Volume: 330.875
  Hydrophobic surface: 473.385  Hydrophilic surface: 154.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.