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NCID-ZINC01692524

 MMsINC code: MMs02324204
Type: Neutral
Formula: C28H48O3S
SMILES:   S(OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(=O)(=O)C
InChI:   InChI=1/C28H48O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25+,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.755 g/mol  logS: -10.9052  SlogP: 7.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780655  Sterimol/B1: 3.66932  Sterimol/B2: 4.07706  Sterimol/B3: 4.7297
  Sterimol/B4: 6.55688  Sterimol/L: 21.3095 
 
 Surface and Volume Properties
  Accessible surface: 742.833  Positive charged surface: 511.219  Negative charged surface: 231.614  Volume: 476.125
  Hydrophobic surface: 581.788  Hydrophilic surface: 161.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.