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NCID-ZINC01725323

 MMsINC code: MMs02349171
Type: Neutral
Formula: C22H28O4S
SMILES:   S(OC1CCCCCCC1c1ccccc1OC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H28O4S/c1-17-13-15-18(16-14-17)27(23,24)26-22-12-6-4-3-5-9-20(22)19-10-7-8-11-21(19)25-2/h7-8,10-11,13-16,20,22H,3-6,9,12H2,1-2H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.528 g/mol  logS: -6.30817  SlogP: 5.21552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208599  Sterimol/B1: 3.86649  Sterimol/B2: 4.25496  Sterimol/B3: 5.51446
  Sterimol/B4: 6.69608  Sterimol/L: 15.2424 
 
 Surface and Volume Properties
  Accessible surface: 616.017  Positive charged surface: 396.758  Negative charged surface: 219.259  Volume: 372.125
  Hydrophobic surface: 563.524  Hydrophilic surface: 52.493
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.