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


NCID-ZINC01567319

 MMsINC code: MMs02228369
Type: Neutral
Formula: C10H16N2O2S
SMILES:   S1CC(NC1C(CCC#N)(C)C)C(O)=O
InChI:   InChI=1/C10H16N2O2S/c1-10(2,4-3-5-11)9-12-7(6-15-9)8(13)14/h7,9,12H,3-4,6H2,1-2H3,(H,13,14)/t7-,9-/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)=54.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.316 g/mol  logS: -1.44114  SlogP: 1.43208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116988  Sterimol/B1: 2.02  Sterimol/B2: 3.64881  Sterimol/B3: 4.29984
  Sterimol/B4: 4.81978  Sterimol/L: 14.4907 
 
 Surface and Volume Properties
  Accessible surface: 423.241  Positive charged surface: 258.405  Negative charged surface: 164.836  Volume: 215.625
  Hydrophobic surface: 179.47  Hydrophilic surface: 243.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02228370
NCID-ZINC01567319