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


CHEMDIV-ZINC04265283

 MMsINC code: MMs00932792
Type: Neutral
Formula: C9H15NO2S
SMILES:   S1CCC(NC(=O)C(C)(C)C)C1=O
InChI:   InChI=1/C9H15NO2S/c1-9(2,3)8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)/t6-/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)=31.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.29 g/mol  logS: -2.10558  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137226  Sterimol/B1: 2.5204  Sterimol/B2: 3.61016  Sterimol/B3: 4.162
  Sterimol/B4: 4.41766  Sterimol/L: 11.8725 
 
 Surface and Volume Properties
  Accessible surface: 398.312  Positive charged surface: 245.36  Negative charged surface: 152.953  Volume: 193
  Hydrophobic surface: 236.833  Hydrophilic surface: 161.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.