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NCID-ZINC05925132

 MMsINC code: MMs02512010
Type: Neutral
Formula: C18H28O8S2
SMILES:   S1CCCSC1C1OC(OC1C(OC(=O)C)C(OC(=O)C)COC(=O)C)(C)C
InChI:   InChI=1/C18H28O8S2/c1-10(19)22-9-13(23-11(2)20)14(24-12(3)21)15-16(26-18(4,5)25-15)17-27-7-6-8-28-17/h13-17H,6-9H2,1-5H3/t13-,14+,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=133.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.546 g/mol  logS: -4.19673  SlogP: 2.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.632633  Sterimol/B1: 2.48257  Sterimol/B2: 3.67076  Sterimol/B3: 8.24415
  Sterimol/B4: 10.1057  Sterimol/L: 12.6778 
 
 Surface and Volume Properties
  Accessible surface: 655.737  Positive charged surface: 415.056  Negative charged surface: 240.681  Volume: 387.75
  Hydrophobic surface: 478.105  Hydrophilic surface: 177.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.