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NCID-ZINC05047636

 MMsINC code: MMs02432232
Type: Neutral
Formula: C26H38O4S2
SMILES:   S1CCSC1C1C=C2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CC1OC(=O)C)C)C
InChI:   InChI=1/C26H38O4S2/c1-15(27)29-22-14-26(4)17(13-19(22)24-31-11-12-32-24)5-6-18-20-7-8-23(30-16(2)28)25(20,3)10-9-21(18)26/h13,18-24H,5-12,14H2,1-4H3/t18-,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)=173.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.718 g/mol  logS: -6.74076  SlogP: 5.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103431  Sterimol/B1: 2.40534  Sterimol/B2: 4.44078  Sterimol/B3: 5.47703
  Sterimol/B4: 6.01812  Sterimol/L: 19.2174 
 
 Surface and Volume Properties
  Accessible surface: 692.599  Positive charged surface: 484.525  Negative charged surface: 208.075  Volume: 457.75
  Hydrophobic surface: 554.544  Hydrophilic surface: 138.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.