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IBS-ZINC02213284

 MMsINC code: MMs01804729
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)
cc1
InChI:   InChI=1/C22H24N4O5S/c1-14-12-26(13-15(2)31-14)32(29,30)17-9-7-16(8-10-17)23-22(28)20-11-19(24-25-20)18-5-3-4-6-21(18)27/h3-11,14-15,27H,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=115.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.83652  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508765  Sterimol/B1: 2.52629  Sterimol/B2: 3.50505  Sterimol/B3: 6.16227
  Sterimol/B4: 6.55668  Sterimol/L: 20.7713 
 
 Surface and Volume Properties
  Accessible surface: 696.16  Positive charged surface: 420.219  Negative charged surface: 275.941  Volume: 406.125
  Hydrophobic surface: 457.447  Hydrophilic surface: 238.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.