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


PUBCHEM-ZINC05582594

 MMsINC code: MMs03313796
Type: Neutral
Formula: C10H19NO4S
SMILES:   SCCC(NC1COCCC1(O)C)C(O)=O
InChI:   InChI=1/C10H19NO4S/c1-10(14)3-4-15-6-8(10)11-7(2-5-16)9(12)13/h7-8,11,14,16H,2-6H2,1H3,(H,12,13)/t7-,8+,10-/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)=61.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.331 g/mol  logS: -1.16147  SlogP: -0.111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174318  Sterimol/B1: 2.40482  Sterimol/B2: 3.43497  Sterimol/B3: 4.63366
  Sterimol/B4: 6.08695  Sterimol/L: 12.3569 
 
 Surface and Volume Properties
  Accessible surface: 449.419  Positive charged surface: 312.635  Negative charged surface: 136.784  Volume: 233.25
  Hydrophobic surface: 252.009  Hydrophilic surface: 197.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03313797
PUBCHEM-ZINC05582594