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IBS-ZINC05149927

 MMsINC code: MMs01924570
Type: Neutral
Formula: C22H23N5S
SMILES:   s1c2c(ncnc2NCc2cccnc2)c2c3c(CCC3)c(nc12)CCCC
InChI:   InChI=1/C22H23N5S/c1-2-3-9-17-15-7-4-8-16(15)18-19-20(28-22(18)27-17)21(26-13-25-19)24-12-14-6-5-10-23-11-14/h5-6,10-11,13H,2-4,7-9,12H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -6.32066  SlogP: 5.34421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360498  Sterimol/B1: 2.15501  Sterimol/B2: 2.42501  Sterimol/B3: 4.61681
  Sterimol/B4: 8.97294  Sterimol/L: 19.138 
 
 Surface and Volume Properties
  Accessible surface: 690.261  Positive charged surface: 498.634  Negative charged surface: 184.837  Volume: 376.25
  Hydrophobic surface: 553.109  Hydrophilic surface: 137.152
 
 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.