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


PUBCHEM-ZINC05427995

 MMsINC code: MMs03267521
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CC
InChI:   InChI=1/C10H14N2O3S/c1-2-10(13)12-7-8-3-5-9(6-4-8)16(11,14)15/h3-6H,2,7H2,1H3,(H,12,13)(H2,11,14,15)

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)=-6.06125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.96675  SlogP: 0.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608539  Sterimol/B1: 3.17985  Sterimol/B2: 3.60094  Sterimol/B3: 3.6381
  Sterimol/B4: 3.6767  Sterimol/L: 15.705 
 
 Surface and Volume Properties
  Accessible surface: 461.073  Positive charged surface: 276.381  Negative charged surface: 184.692  Volume: 214.875
  Hydrophobic surface: 257.076  Hydrophilic surface: 203.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03267522
PUBCHEM-ZINC05427995