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CHEMBRIDGE-ZINC01049806

 MMsINC code: MMs00652828
Type: Neutral
Formula: C22H20N6O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nnc(n1Cc1occc1)-c1ncccc1
InChI:   InChI=1/C22H20N6O3S/c1-15(29)24-16-7-9-17(10-8-16)25-20(30)14-32-22-27-26-21(19-6-2-3-11-23-19)28(22)13-18-5-4-12-31-18/h2-12H,13-14H2,1H3,(H,24,29)(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.507 g/mol  logS: -6.6222  SlogP: 3.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026997  Sterimol/B1: 3.05225  Sterimol/B2: 4.04335  Sterimol/B3: 4.92796
  Sterimol/B4: 5.5458  Sterimol/L: 23.4684 
 
 Surface and Volume Properties
  Accessible surface: 731.123  Positive charged surface: 420.391  Negative charged surface: 310.731  Volume: 404.875
  Hydrophobic surface: 551.264  Hydrophilic surface: 179.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.