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CHEMDIV-ZINC06810924

 MMsINC code: MMs01038608
Type: Neutral
Formula: C22H27NO5S
SMILES:   S1(=O)(=O)CC(N(Cc2cc(OC)ccc2)C(=O)COc2ccc(cc2)CC)CC1
InChI:   InChI=1/C22H27NO5S/c1-3-17-7-9-20(10-8-17)28-15-22(24)23(19-11-12-29(25,26)16-19)14-18-5-4-6-21(13-18)27-2/h4-10,13,19H,3,11-12,14-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -4.77104  SlogP: 3.11867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816686  Sterimol/B1: 4.06306  Sterimol/B2: 4.45676  Sterimol/B3: 6.45525
  Sterimol/B4: 7.00766  Sterimol/L: 17.8041 
 
 Surface and Volume Properties
  Accessible surface: 689.581  Positive charged surface: 428.5  Negative charged surface: 261.081  Volume: 391
  Hydrophobic surface: 549.967  Hydrophilic surface: 139.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.