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NCID-ZINC05203130

 MMsINC code: MMs02448672
Type: Neutral
Formula: C21H38O11S2
SMILES:   S(CC1OC(OC)C(OC)C(OC)C1OC)C(=S)OCC1OC(OC)C(OC)C(OC)C1OC
InChI:   InChI=1/C21H38O11S2/c1-22-13-11(31-19(28-7)17(26-5)15(13)24-3)9-30-21(33)34-10-12-14(23-2)16(25-4)18(27-6)20(29-8)32-12/h11-20H,9-10H2,1-8H3/t11-,12-,13-,14+,15-,16+,17-,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=193.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.656 g/mol  logS: -3.78537  SlogP: 0.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653671  Sterimol/B1: 2.1142  Sterimol/B2: 2.92585  Sterimol/B3: 6.19977
  Sterimol/B4: 8.93851  Sterimol/L: 21.567 
 
 Surface and Volume Properties
  Accessible surface: 851.942  Positive charged surface: 754.789  Negative charged surface: 97.1527  Volume: 486.25
  Hydrophobic surface: 738.797  Hydrophilic surface: 113.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.