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IBS-ZINC05321566

 MMsINC code: MMs01938285
Type: Neutral
Formula: C22H23N5S
SMILES:   s1c2c(ncnc2NCc2ncccc2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C22H23N5S/c1-13(2)10-17-15-7-5-8-16(15)18-19-20(28-22(18)27-17)21(26-12-25-19)24-11-14-6-3-4-9-23-14/h3-4,6,9,12-13H,5,7-8,10-11H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -6.47358  SlogP: 5.20011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379224  Sterimol/B1: 2.28382  Sterimol/B2: 3.5895  Sterimol/B3: 3.98847
  Sterimol/B4: 9.09256  Sterimol/L: 18.4601 
 
 Surface and Volume Properties
  Accessible surface: 664.894  Positive charged surface: 464.19  Negative charged surface: 195.532  Volume: 375.75
  Hydrophobic surface: 522.611  Hydrophilic surface: 142.283
 
 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.