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IBS-ZINC02218052

 MMsINC code: MMs01806242
Type: Neutral
Formula: C24H33NO4S
SMILES:   S(=O)(=O)(NCCC1(CC(OCC1)C(C)C)c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C24H33NO4S/c1-18(2)23-17-24(14-16-29-23,21-7-5-6-8-22(21)28-4)13-15-25-30(26,27)20-11-9-19(3)10-12-20/h5-12,18,23,25H,13-17H2,1-4H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.597 g/mol  logS: -4.95319  SlogP: 4.44502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171242  Sterimol/B1: 3.76003  Sterimol/B2: 3.8225  Sterimol/B3: 6.36846
  Sterimol/B4: 7.30451  Sterimol/L: 17.5507 
 
 Surface and Volume Properties
  Accessible surface: 696.827  Positive charged surface: 473.162  Negative charged surface: 223.665  Volume: 421.5
  Hydrophobic surface: 571.442  Hydrophilic surface: 125.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.