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


NCID-ZINC04963062

 MMsINC code: MMs02419696
Type: Neutral
Formula: C15H29NO5S2
SMILES:   S(C(SCC)C(NC(=O)C)C1OC(OC1C(O)CO)(C)C)CC
InChI:   InChI=1/C15H29NO5S2/c1-6-22-14(23-7-2)11(16-9(3)18)13-12(10(19)8-17)20-15(4,5)21-13/h10-14,17,19H,6-8H2,1-5H3,(H,16,18)/t10-,11+,12+,13-/m1/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)=103.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.531 g/mol  logS: -3.0288  SlogP: 1.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404428  Sterimol/B1: 2.83668  Sterimol/B2: 4.71395  Sterimol/B3: 5.03712
  Sterimol/B4: 8.29778  Sterimol/L: 12.5412 
 
 Surface and Volume Properties
  Accessible surface: 617.61  Positive charged surface: 432.774  Negative charged surface: 184.836  Volume: 345
  Hydrophobic surface: 403.174  Hydrophilic surface: 214.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.