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IBS-ZINC02431528

 MMsINC code: MMs01861992
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(C)c(C)c2O)
cc1
InChI:   InChI=1/C22H24N4O5S/c1-14-3-8-18(21(27)15(14)2)19-13-20(25-24-19)22(28)23-16-4-6-17(7-5-16)32(29,30)26-9-11-31-12-10-26/h3-8,13,27H,9-12H2,1-2H3,(H,23,28)(H,24,25)

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Potential Energy
Epot(MMFF94)=121.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.81649  SlogP: 2.67234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157123  Sterimol/B1: 3.05614  Sterimol/B2: 3.24826  Sterimol/B3: 3.95488
  Sterimol/B4: 5.62043  Sterimol/L: 22.8448 
 
 Surface and Volume Properties
  Accessible surface: 728.477  Positive charged surface: 454.621  Negative charged surface: 273.857  Volume: 405.5
  Hydrophobic surface: 529.343  Hydrophilic surface: 199.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.