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IBS-ZINC02437784

 MMsINC code: MMs01864195
Type: Neutral
Formula: C22H24N6OS
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(nc2NCc1cccnc1)-n1nc(cc1C)C
InChI:   InChI=1/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=116.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.541 g/mol  logS: -5.65999  SlogP: 4.88501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052978  Sterimol/B1: 3.44407  Sterimol/B2: 3.73254  Sterimol/B3: 5.14851
  Sterimol/B4: 8.2201  Sterimol/L: 16.6313 
 
 Surface and Volume Properties
  Accessible surface: 694.956  Positive charged surface: 462.233  Negative charged surface: 227.532  Volume: 393.875
  Hydrophobic surface: 560.011  Hydrophilic surface: 134.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.