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NCID-ZINC05029183

 MMsINC code: MMs02429963
Type: Neutral
Formula: C25H36O6S2
SMILES:   S(CC(O)=O)C1C2(C(CC1SCC(O)=O)C1C(CC2)C2(C(CC(OC(=O)C)CC2)=CC
1)C)C
InChI:   InChI=1/C25H36O6S2/c1-14(26)31-16-6-8-24(2)15(10-16)4-5-17-18(24)7-9-25(3)19(17)11-20(32-12-21(27)28)23(25)33-13-22(29)30/h4,16-20,23H,5-13H2,1-3H3,(H,27,28)(H,29,30)/t16-,17-,18-,19-,20+,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.689 g/mol  logS: -6.21101  SlogP: 4.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138008  Sterimol/B1: 2.95012  Sterimol/B2: 4.33288  Sterimol/B3: 6.47391
  Sterimol/B4: 6.75166  Sterimol/L: 18.7475 
 
 Surface and Volume Properties
  Accessible surface: 733.23  Positive charged surface: 492.212  Negative charged surface: 241.018  Volume: 455.25
  Hydrophobic surface: 442.993  Hydrophilic surface: 290.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02429964
NCID-ZINC05029183