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


PUBCHEM-ZINC05192451

 MMsINC code: MMs03222497
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S1(=O)CC2NC(=O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/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)=14.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -0.64573  SlogP: -0.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667921  Sterimol/B1: 2.57765  Sterimol/B2: 2.87812  Sterimol/B3: 3.95256
  Sterimol/B4: 6.11392  Sterimol/L: 14.4684 
 
 Surface and Volume Properties
  Accessible surface: 455.25  Positive charged surface: 322.272  Negative charged surface: 132.978  Volume: 223.125
  Hydrophobic surface: 224.056  Hydrophilic surface: 231.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03222498
PUBCHEM-ZINC05192451