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IBS-ZINC02283155

MMsINC code: MMs01823332

Type: Neutral
Formula: C26H25N7O4S
SMILES:   S(c1nc(nc(n1)Nc1cc(OC)c(OC)cc1)Nc1cc(OC)c(OC)cc1)c1[nH]c2c(n
1)cccc2
InChI:   InChI=1/C26H25N7O4S/c1-34-19-11-9-15(13-21(19)36-3)27-23-31-24(28-16-10-12-20(35-2)22(14-16)37-4)33-26(32-23)38-25-29-17-7-5-6-8-18(17)30-25/h5-14H,1-4H3,(H,29,30)(H2,27,28,31,32,33)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.597 g/mol  logS: -9.56428  SlogP: 5.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773342  Sterimol/B1: 2.50635  Sterimol/B2: 2.85912  Sterimol/B3: 5.86867
  Sterimol/B4: 15.8013  Sterimol/L: 19.2899 
 
 Surface and Volume Properties
  Accessible surface: 843.639  Positive charged surface: 611.902  Negative charged surface: 231.737  Volume: 478.25
  Hydrophobic surface: 696.669  Hydrophilic surface: 146.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.