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


PUBCHEM-ZINC02559344

 MMsINC code: MMs02900956
Type: Neutral
Formula: C15H25NO3S
SMILES:   S(CC(NC(=O)C)C(O)=O)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C15H25NO3S/c1-11(2)6-5-7-12(3)8-9-20-10-14(15(18)19)16-13(4)17/h6,8,14H,5,7,9-10H2,1-4H3,(H,16,17)(H,18,19)/b12-8+/t14-/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)=56.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.435 g/mol  logS: -3.76908  SlogP: 3.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463086  Sterimol/B1: 2.05415  Sterimol/B2: 4.2676  Sterimol/B3: 5.01086
  Sterimol/B4: 5.70589  Sterimol/L: 17.9729 
 
 Surface and Volume Properties
  Accessible surface: 613.433  Positive charged surface: 399.809  Negative charged surface: 213.624  Volume: 310.375
  Hydrophobic surface: 432.608  Hydrophilic surface: 180.825
 
 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


MMs02900957
PUBCHEM-ZINC02559344