logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05573574

 MMsINC code: MMs02476762
Type: Neutral
Formula: C15H27NO10S2
SMILES:   S(C(=S)N(C)C)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI:   InChI=1/C15H27NO10S2/c1-16(2)15(27)28-14-11(23)9(21)12(6(4-18)25-14)26-13-10(22)8(20)7(19)5(3-17)24-13/h5-14,17-23H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+,11+,12+,13+,14-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=171.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.51 g/mol  logS: -1.24614  SlogP: -3.8098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110778  Sterimol/B1: 3.43509  Sterimol/B2: 4.61124  Sterimol/B3: 4.96158
  Sterimol/B4: 5.56253  Sterimol/L: 16.6418 
 
 Surface and Volume Properties
  Accessible surface: 645.938  Positive charged surface: 519.064  Negative charged surface: 126.873  Volume: 367.625
  Hydrophobic surface: 317.583  Hydrophilic surface: 328.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.