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


PUBCHEM-ZINC05444269

MMsINC code: MMs03270785

Type: Neutral
Formula: C18H34N2O6S
SMILES:   S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C(O)C(O)C1O
InChI:   InChI=1/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10+,11-,12-,13-,14+,15+,16+,18+/m1/s1

Download   format file 
Drug Similarity  |  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)=292.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.544 g/mol  logS: -2.12673  SlogP: -0.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200056  Sterimol/B1: 3.99501  Sterimol/B2: 5.01804  Sterimol/B3: 5.19085
  Sterimol/B4: 6.3075  Sterimol/L: 15.7578 
 
 Surface and Volume Properties
  Accessible surface: 614.777  Positive charged surface: 454.748  Negative charged surface: 160.029  Volume: 380.5
  Hydrophobic surface: 404.095  Hydrophilic surface: 210.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03270786
PUBCHEM-ZINC05444269