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NCID-ZINC04726689

 MMsINC code: MMs02398610
Type: Neutral
Formula: C25H34O6S
SMILES:   S(C(=O)C)C1CC(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)C)C4(CCC3C12C)
C
InChI:   InChI=1/C25H34O6S/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(28)12-22(32-15(2)27)24(16,4)20(18)7-9-23(19,25)3/h11,18-20,22,30H,5-10,12-13H2,1-4H3/t18-,19-,20-,22-,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.607 g/mol  logS: -5.45538  SlogP: 3.6398  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132261  Sterimol/B1: 2.88665  Sterimol/B2: 4.73783  Sterimol/B3: 5.76095
  Sterimol/B4: 7.32631  Sterimol/L: 18.0063 
 
 Surface and Volume Properties
  Accessible surface: 681.815  Positive charged surface: 418.049  Negative charged surface: 263.766  Volume: 429.75
  Hydrophobic surface: 477.886  Hydrophilic surface: 203.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.