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NCID-ZINC04416494

 MMsINC code: MMs02386294
Type: Neutral
Formula: C26H42O2S
SMILES:   S(C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC
InChI:   InChI=1/C26H42O2S/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h7,17,19-23,27H,5-6,8-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.686 g/mol  logS: -8.91028  SlogP: 6.6223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435046  Sterimol/B1: 2.6719  Sterimol/B2: 3.99824  Sterimol/B3: 4.59728
  Sterimol/B4: 4.69555  Sterimol/L: 22.7676 
 
 Surface and Volume Properties
  Accessible surface: 690.59  Positive charged surface: 493.528  Negative charged surface: 197.062  Volume: 436.25
  Hydrophobic surface: 501.199  Hydrophilic surface: 189.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.