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


AURORAFEINCHEMIE-ZINC02106501

 MMsINC code: MMs00450168
Type: Ionized
Formula: C10H19N2O3S-
SMILES:   S(CCC(NC(=O)NCC(C)C)C(=O)[O-])C
InChI:   InChI=1/C10H20N2O3S/c1-7(2)6-11-10(15)12-8(9(13)14)4-5-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/p-1/t8-/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)=-2.94013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.339 g/mol  logS: -1.78502  SlogP: -0.1868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0857451  Sterimol/B1: 3.01365  Sterimol/B2: 3.66269  Sterimol/B3: 4.14189
  Sterimol/B4: 6.65757  Sterimol/L: 13.9084 
 
 Surface and Volume Properties
  Accessible surface: 492.795  Positive charged surface: 308.59  Negative charged surface: 184.206  Volume: 241
  Hydrophobic surface: 289.923  Hydrophilic surface: 202.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00450167
AURORAFEINCHEMIE-ZINC02106501