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PUBCHEM-ZINC05438390

 MMsINC code: MMs03269366
Type: Neutral
Formula: C24H34O3S
SMILES:   S(C(=O)C)C1C2C3CCC4(OCCC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C24H34O3S/c1-15(25)28-20-14-16-13-17(26)5-9-22(16,2)18-6-10-23(3)19(21(18)20)7-11-24(23)8-4-12-27-24/h13,18-21H,4-12,14H2,1-3H3/t18-,19-,20+,21+,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.599 g/mol  logS: -5.29261  SlogP: 5.3257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186044  Sterimol/B1: 2.21816  Sterimol/B2: 3.54147  Sterimol/B3: 4.62381
  Sterimol/B4: 9.163  Sterimol/L: 14.4594 
 
 Surface and Volume Properties
  Accessible surface: 592.456  Positive charged surface: 396.596  Negative charged surface: 195.86  Volume: 391.5
  Hydrophobic surface: 478.998  Hydrophilic surface: 113.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.