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


PUBCHEM-ZINC05633247

 MMsINC code: MMs03330423
Type: Neutral
Formula: C12H16N2O2S
SMILES:   S=C(NCc1ccc(cc1)C(O)=O)NC(C)C
InChI:   InChI=1/C12H16N2O2S/c1-8(2)14-12(17)13-7-9-3-5-10(6-4-9)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)

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)=25.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -3.21269  SlogP: 2.0237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631973  Sterimol/B1: 2.68958  Sterimol/B2: 2.81686  Sterimol/B3: 4.81285
  Sterimol/B4: 4.91938  Sterimol/L: 16.1012 
 
 Surface and Volume Properties
  Accessible surface: 497.45  Positive charged surface: 298.742  Negative charged surface: 198.709  Volume: 243
  Hydrophobic surface: 266.937  Hydrophilic surface: 230.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03330424
PUBCHEM-ZINC05633247