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PUBCHEM-ZINC06861001

 MMsINC code: MMs03879887
Type: Neutral
Formula: C20H22N8O2S3
SMILES:   s1c(nnc1NC(=O)CSc1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C)CC
InChI:   InChI=1/C20H22N8O2S3/c1-4-17-25-26-19(33-17)23-16(29)11-32-20-27-24-15(28(20)9-14-6-5-7-30-14)10-31-18-21-12(2)8-13(3)22-18/h5-8H,4,9-11H2,1-3H3,(H,23,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.648 g/mol  logS: -7.9012  SlogP: 4.29601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258947  Sterimol/B1: 3.04512  Sterimol/B2: 4.17159  Sterimol/B3: 4.38872
  Sterimol/B4: 8.22076  Sterimol/L: 24.9067 
 
 Surface and Volume Properties
  Accessible surface: 818.32  Positive charged surface: 453.856  Negative charged surface: 364.464  Volume: 440.875
  Hydrophobic surface: 555.824  Hydrophilic surface: 262.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.