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CHEMDIV-ZINC02379532

 MMsINC code: MMs00874815
Type: Neutral
Formula: C26H35NO4S
SMILES:   S1(=O)(=O)CC(N(Cc2ccc(cc2)CC)C(=O)C(Oc2cc(ccc2C(C)C)C)C)CC1
InChI:   InChI=1/C26H35NO4S/c1-6-21-8-10-22(11-9-21)16-27(23-13-14-32(29,30)17-23)26(28)20(5)31-25-15-19(4)7-12-24(25)18(2)3/h7-12,15,18,20,23H,6,13-14,16-17H2,1-5H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.635 g/mol  logS: -6.7127  SlogP: 4.93039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185724  Sterimol/B1: 2.23301  Sterimol/B2: 3.78215  Sterimol/B3: 5.50612
  Sterimol/B4: 12.609  Sterimol/L: 15.0165 
 
 Surface and Volume Properties
  Accessible surface: 754.52  Positive charged surface: 461.38  Negative charged surface: 293.14  Volume: 452.625
  Hydrophobic surface: 582.389  Hydrophilic surface: 172.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.