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CHEMBLOCK-ZINC04626076

 MMsINC code: MMs00566071
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1cncc1-c1nc2c(n1CC(=O)Nc1ccc(OCCCCC)cc1)cccc2
InChI:   InChI=1/C23H24N4O2S/c1-2-3-6-13-29-18-11-9-17(10-12-18)25-22(28)15-27-20-8-5-4-7-19(20)26-23(27)21-14-24-16-30-21/h4-5,7-12,14,16H,2-3,6,13,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.82891  SlogP: 5.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045367  Sterimol/B1: 3.66015  Sterimol/B2: 4.21596  Sterimol/B3: 5.46653
  Sterimol/B4: 7.78342  Sterimol/L: 21.2769 
 
 Surface and Volume Properties
  Accessible surface: 733.954  Positive charged surface: 488.068  Negative charged surface: 245.887  Volume: 402
  Hydrophobic surface: 601.467  Hydrophilic surface: 132.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.