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IBS-ZINC05348998

 MMsINC code: MMs01943346
Type: Neutral
Formula: C22H23N5OS
SMILES:   s1c2nc3CCN(Cc3cc2c(N)c1C(=O)NCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H23N5OS/c1-27-9-7-17-14(12-27)10-16-19(23)20(29-22(16)26-17)21(28)24-8-6-13-11-25-18-5-3-2-4-15(13)18/h2-5,10-11,25H,6-9,12,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.526 g/mol  logS: -4.73911  SlogP: 3.58654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385145  Sterimol/B1: 3.90296  Sterimol/B2: 4.30014  Sterimol/B3: 4.73654
  Sterimol/B4: 4.98053  Sterimol/L: 22.4167 
 
 Surface and Volume Properties
  Accessible surface: 688.384  Positive charged surface: 458.414  Negative charged surface: 219.635  Volume: 381.125
  Hydrophobic surface: 529.78  Hydrophilic surface: 158.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01943347
IBS-ZINC05348998