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CHEMDIV-ZINC03009462

 MMsINC code: MMs00901798
Type: Neutral
Formula: C24H26N4O6S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1n(nc2c1CS(=O)(=O)C2)-c1
ccc(OC)cc1
InChI:   InChI=1/C24H26N4O6S2/c1-34-19-9-7-18(8-10-19)28-23(21-15-35(30,31)16-22(21)26-28)25-24(29)17-5-11-20(12-6-17)36(32,33)27-13-3-2-4-14-27/h5-12H,2-4,13-16H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.626 g/mol  logS: -4.89818  SlogP: 3.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490615  Sterimol/B1: 2.55631  Sterimol/B2: 3.87129  Sterimol/B3: 4.12499
  Sterimol/B4: 13.3838  Sterimol/L: 18.8434 
 
 Surface and Volume Properties
  Accessible surface: 777.189  Positive charged surface: 469.725  Negative charged surface: 307.464  Volume: 455.875
  Hydrophobic surface: 600.82  Hydrophilic surface: 176.369
 
 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.