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IBS-ZINC02385863

 MMsINC code: MMs01848479
Type: Neutral
Formula: C17H15ClN4OS2
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC=C)-c2sccc2)ccc1
InChI:   InChI=1/C17H15ClN4OS2/c1-2-8-22-16(14-7-4-9-24-14)20-21-17(22)25-11-15(23)19-13-6-3-5-12(18)10-13/h2-7,9-10H,1,8,11H2,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.919 g/mol  logS: -7.03569  SlogP: 4.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129903  Sterimol/B1: 2.18338  Sterimol/B2: 2.42877  Sterimol/B3: 3.29615
  Sterimol/B4: 7.9801  Sterimol/L: 20.5607 
 
 Surface and Volume Properties
  Accessible surface: 640.972  Positive charged surface: 301.558  Negative charged surface: 339.414  Volume: 344.5
  Hydrophobic surface: 481.281  Hydrophilic surface: 159.691
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.