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NCID-ZINC05664005

 MMsINC code: MMs02484791
Type: Neutral
Formula: C22H34O6S
SMILES:   S(CC1C2CCC3C(C4(OCC35C(C4O)C(CCC5O)(C)C)O)(C1=O)C2O)CC
InChI:   InChI=1/C22H34O6S/c1-4-29-9-12-11-5-6-13-20-10-28-22(27,21(13,16(11)24)17(12)25)18(26)15(20)19(2,3)8-7-14(20)23/h11-16,18,23-24,26-27H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,18-,20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=201.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.574 g/mol  logS: -3.29376  SlogP: 1.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154106  Sterimol/B1: 2.75972  Sterimol/B2: 4.40914  Sterimol/B3: 5.1391
  Sterimol/B4: 6.1562  Sterimol/L: 17.1156 
 
 Surface and Volume Properties
  Accessible surface: 601.651  Positive charged surface: 455.729  Negative charged surface: 145.921  Volume: 389.375
  Hydrophobic surface: 382.18  Hydrophilic surface: 219.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.