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COMGENEX-ZINC06688742

 MMsINC code: MMs01183752
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   s1c(C(=O)N(Cc2nc([nH]c2)-c2ccccc2)CC2OCCO2)c(nc1C)C
InChI:   InChI=1/C20H22N4O3S/c1-13-18(28-14(2)22-13)20(25)24(12-17-26-8-9-27-17)11-16-10-21-19(23-16)15-6-4-3-5-7-15/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.2788  SlogP: 3.43174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116771  Sterimol/B1: 2.32825  Sterimol/B2: 2.55589  Sterimol/B3: 6.36415
  Sterimol/B4: 8.4746  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 632.122  Positive charged surface: 436.284  Negative charged surface: 195.838  Volume: 369
  Hydrophobic surface: 545.49  Hydrophilic surface: 86.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01183751
COMGENEX-ZINC06688742