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


NCID-ZINC04806126

 MMsINC code: MMs02409061
Type: Neutral
Formula: C7H13NO3S
SMILES:   S(=O)(CCC(N)C(O)=O)CC=C
InChI:   InChI=1/C7H13NO3S/c1-2-4-12(11)5-3-6(8)7(9)10/h2,6H,1,3-5,8H2,(H,9,10)/t6-,12+/m0/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)=33.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -0.23639  SlogP: -0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071609  Sterimol/B1: 2.76588  Sterimol/B2: 2.81673  Sterimol/B3: 3.93286
  Sterimol/B4: 4.34305  Sterimol/L: 13.6093 
 
 Surface and Volume Properties
  Accessible surface: 398.769  Positive charged surface: 252.463  Negative charged surface: 146.306  Volume: 176.5
  Hydrophobic surface: 173.129  Hydrophilic surface: 225.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.