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ENAMINE-ZINC01922630

 MMsINC code: MMs01245752
Type: Neutral
Formula: C18H19ClN4OS
SMILES:   Clc1ccc(OCCn2c(nnc2SCCc2ccccc2)N)cc1
InChI:   InChI=1/C18H19ClN4OS/c19-15-6-8-16(9-7-15)24-12-11-23-17(20)21-22-18(23)25-13-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.896 g/mol  logS: -6.23153  SlogP: 4.19387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603299  Sterimol/B1: 3.25754  Sterimol/B2: 4.32558  Sterimol/B3: 4.8145
  Sterimol/B4: 7.32476  Sterimol/L: 19.3061 
 
 Surface and Volume Properties
  Accessible surface: 664.342  Positive charged surface: 352.135  Negative charged surface: 312.206  Volume: 347
  Hydrophobic surface: 512.446  Hydrophilic surface: 151.896
 
 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.