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IBS-ZINC02214571

 MMsINC code: MMs01805136
Type: Neutral
Formula: C25H26N4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3)c1cc(ccc1)C
InChI:   InChI=1/C25H26N4O2S/c1-17-8-7-11-19(16-17)32(30,31)23-22-25(28-21-13-6-5-12-20(21)27-22)29(24(23)26)15-14-18-9-3-2-4-10-18/h5-9,11-13,16H,2-4,10,14-15,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.575 g/mol  logS: -6.98437  SlogP: 5.46482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614111  Sterimol/B1: 2.53032  Sterimol/B2: 5.33987  Sterimol/B3: 5.7562
  Sterimol/B4: 8.94047  Sterimol/L: 18.613 
 
 Surface and Volume Properties
  Accessible surface: 726.053  Positive charged surface: 442.21  Negative charged surface: 283.843  Volume: 422.625
  Hydrophobic surface: 603.887  Hydrophilic surface: 122.166
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.