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CHEMBLOCK-ZINC04182706

 MMsINC code: MMs00545656
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)NCCN2CCOCC2)C1
InChI:   InChI=1/C18H22N4O2S/c23-16-11-13(17-2-1-9-25-17)10-15-14(16)12-20-18(21-15)19-3-4-22-5-7-24-8-6-22/h1-2,9,12-13H,3-8,10-11H2,(H,19,20,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -2.90953  SlogP: 2.19487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029854  Sterimol/B1: 2.41103  Sterimol/B2: 2.81664  Sterimol/B3: 4.36257
  Sterimol/B4: 6.603  Sterimol/L: 20.069 
 
 Surface and Volume Properties
  Accessible surface: 629.407  Positive charged surface: 457.82  Negative charged surface: 171.587  Volume: 337.125
  Hydrophobic surface: 518.605  Hydrophilic surface: 110.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00545657
CHEMBLOCK-ZINC04182706