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PUBCHEM-ZINC05962786

 MMsINC code: MMs03463061
Type: Neutral
Formula: C23H30O3S
SMILES:   S(C(CC(C)C)C=1C(OC(=CC=1O)c1ccccc1)=O)CC1CCCCC1
InChI:   InChI=1/C23H30O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h4,7-8,11-12,14,16-17,21,24H,3,5-6,9-10,13,15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.556 g/mol  logS: -7.72219  SlogP: 6.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085921  Sterimol/B1: 2.42304  Sterimol/B2: 3.75575  Sterimol/B3: 4.8317
  Sterimol/B4: 8.53  Sterimol/L: 19.1703 
 
 Surface and Volume Properties
  Accessible surface: 677.975  Positive charged surface: 450.699  Negative charged surface: 227.276  Volume: 391.5
  Hydrophobic surface: 554.262  Hydrophilic surface: 123.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.