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IBS-ZINC02425930

 MMsINC code: MMs01860096
Type: Neutral
Formula: C26H21N5O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCc2c4c([nH]c2)cccc4)c1N)cccc3)c1ccc
cc1
InChI:   InChI=1/C26H21N5O2S/c27-25-24(34(32,33)18-8-2-1-3-9-18)23-26(30-22-13-7-6-12-21(22)29-23)31(25)15-14-17-16-28-20-11-5-4-10-19(17)20/h1-13,16,28H,14-15,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.553 g/mol  logS: -6.66237  SlogP: 4.98987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629933  Sterimol/B1: 2.34036  Sterimol/B2: 3.43074  Sterimol/B3: 6.06007
  Sterimol/B4: 10.0598  Sterimol/L: 17.8519 
 
 Surface and Volume Properties
  Accessible surface: 719.007  Positive charged surface: 386.456  Negative charged surface: 328.01  Volume: 426.125
  Hydrophobic surface: 564.716  Hydrophilic surface: 154.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.