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ANALYTICONDISCOVERY-ZINC04260999

 MMsINC code: MMs00034936
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(NC1C2OCC(n3nnc(c3)COc3ccccc3)C2OC1)Cc1ccccc1
InChI:   InChI=1/C22H24N4O5S/c27-32(28,15-16-7-3-1-4-8-16)24-19-13-30-22-20(14-31-21(19)22)26-11-17(23-25-26)12-29-18-9-5-2-6-10-18/h1-11,19-22,24H,12-15H2/t19-,20-,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=104.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -3.36571  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344665  Sterimol/B1: 3.97677  Sterimol/B2: 3.99709  Sterimol/B3: 4.65315
  Sterimol/B4: 7.64712  Sterimol/L: 22.0522 
 
 Surface and Volume Properties
  Accessible surface: 744.886  Positive charged surface: 435.289  Negative charged surface: 309.597  Volume: 405.75
  Hydrophobic surface: 581.226  Hydrophilic surface: 163.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.