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IBS-ZINC02421720

 MMsINC code: MMs01858689
Type: Neutral
Formula: C25H26N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3)c1ccc(OC)cc1
InChI:   InChI=1/C25H26N4O3S/c1-32-18-11-13-19(14-12-18)33(30,31)23-22-25(28-21-10-6-5-9-20(21)27-22)29(24(23)26)16-15-17-7-3-2-4-8-17/h5-7,9-14H,2-4,8,15-16,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -6.56083  SlogP: 5.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756862  Sterimol/B1: 2.20587  Sterimol/B2: 3.78408  Sterimol/B3: 6.87334
  Sterimol/B4: 10.1765  Sterimol/L: 19.0323 
 
 Surface and Volume Properties
  Accessible surface: 748.502  Positive charged surface: 479.009  Negative charged surface: 269.493  Volume: 429.625
  Hydrophobic surface: 613.632  Hydrophilic surface: 134.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.