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NCID-ZINC05664002

 MMsINC code: MMs02484789
Type: Neutral
Formula: C22H32O6S
SMILES:   S(CC1C2CC3(C(C45C(C(C)(C)C(O)CC4OC3=O)C(OC5)O)CC2)C1=O)CC
InChI:   InChI=1/C22H32O6S/c1-4-29-9-12-11-5-6-13-21(8-11,17(12)24)19(26)28-15-7-14(23)20(2,3)16-18(25)27-10-22(13,15)16/h11-16,18,23,25H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,18+,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=256.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.558 g/mol  logS: -3.61833  SlogP: 2.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161313  Sterimol/B1: 2.8187  Sterimol/B2: 2.8302  Sterimol/B3: 5.69824
  Sterimol/B4: 7.62898  Sterimol/L: 16.1735 
 
 Surface and Volume Properties
  Accessible surface: 601.834  Positive charged surface: 417.937  Negative charged surface: 183.896  Volume: 381.5
  Hydrophobic surface: 368.649  Hydrophilic surface: 233.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.