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


PUBCHEM-ZINC02047076

 MMsINC code: MMs02865252
Type: Neutral
Formula: C11H21NO3S2
SMILES:   S(C(SCC)CCC(NC(=O)C)C(O)=O)CC
InChI:   InChI=1/C11H21NO3S2/c1-4-16-10(17-5-2)7-6-9(11(14)15)12-8(3)13/h9-10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t9-/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)=26.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.425 g/mol  logS: -2.68876  SlogP: 2.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156469  Sterimol/B1: 2.22778  Sterimol/B2: 3.11001  Sterimol/B3: 4.53403
  Sterimol/B4: 8.56749  Sterimol/L: 12.771 
 
 Surface and Volume Properties
  Accessible surface: 536.312  Positive charged surface: 349.298  Negative charged surface: 187.014  Volume: 268.25
  Hydrophobic surface: 318.27  Hydrophilic surface: 218.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865253
PUBCHEM-ZINC02047076