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ASINEX-ZINC01362578

 MMsINC code: MMs00247082
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccccc1-n1c(nnc1SCC(=O)N1CCOCC1)-c1ncccc1
InChI:   InChI=1/C19H18ClN5O2S/c20-14-5-1-2-7-16(14)25-18(15-6-3-4-8-21-15)22-23-19(25)28-13-17(26)24-9-11-27-12-10-24/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -5.81306  SlogP: 2.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410232  Sterimol/B1: 2.44569  Sterimol/B2: 3.09375  Sterimol/B3: 6.06082
  Sterimol/B4: 8.64639  Sterimol/L: 18.4458 
 
 Surface and Volume Properties
  Accessible surface: 650.329  Positive charged surface: 400.643  Negative charged surface: 249.686  Volume: 364.75
  Hydrophobic surface: 542.248  Hydrophilic surface: 108.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.