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


PUBCHEM-ZINC05593230

 MMsINC code: MMs03317189
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1CCC(NC(=O)C(CC)C)C1=O
InChI:   InChI=1/C9H15NO2S/c1-3-6(2)8(11)10-7-4-5-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7+/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)=25.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -2.41903  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984865  Sterimol/B1: 2.9167  Sterimol/B2: 3.01019  Sterimol/B3: 3.92725
  Sterimol/B4: 4.4703  Sterimol/L: 13.1177 
 
 Surface and Volume Properties
  Accessible surface: 406.445  Positive charged surface: 258.68  Negative charged surface: 147.766  Volume: 193.25
  Hydrophobic surface: 245.539  Hydrophilic surface: 160.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.