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ASINEX-ZINC01381371

 MMsINC code: MMs00253178
Type: Neutral
Formula: C20H22ClN3OS
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1SCC(=O)N(CC)CC)cccc2
InChI:   InChI=1/C20H22ClN3OS/c1-3-23(4-2)19(25)14-26-20-22-17-7-5-6-8-18(17)24(20)13-15-9-11-16(21)12-10-15/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.935 g/mol  logS: -6.54492  SlogP: 4.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612815  Sterimol/B1: 3.38558  Sterimol/B2: 4.62832  Sterimol/B3: 4.94824
  Sterimol/B4: 8.39664  Sterimol/L: 15.4144 
 
 Surface and Volume Properties
  Accessible surface: 654.184  Positive charged surface: 365.601  Negative charged surface: 288.584  Volume: 368.25
  Hydrophobic surface: 533.825  Hydrophilic surface: 120.359
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.