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


AURORAFEINCHEMIE-ZINC02419311

 MMsINC code: MMs00453315
Type: Neutral
Formula: C10H20N2O3S
SMILES:   S(CCC(NC(=O)NC(CC)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O3S/c1-4-7(2)11-10(15)12-8(9(13)14)5-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t7-,8-/m0/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)=-2.57618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.347 g/mol  logS: -1.65001  SlogP: 1.2904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561817  Sterimol/B1: 2.36245  Sterimol/B2: 2.87809  Sterimol/B3: 3.05189
  Sterimol/B4: 8.62029  Sterimol/L: 13.3772 
 
 Surface and Volume Properties
  Accessible surface: 504.025  Positive charged surface: 328.006  Negative charged surface: 176.019  Volume: 242.25
  Hydrophobic surface: 292.571  Hydrophilic surface: 211.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00453316
AURORAFEINCHEMIE-ZINC02419311