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


ACROSORGANICS-ZINC03830316

 MMsINC code: MMs00015154
Type: Ionized
Formula: C10H15N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/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)=11.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -1.63741  SlogP: -0.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541129  Sterimol/B1: 2.41438  Sterimol/B2: 2.84374  Sterimol/B3: 3.83492
  Sterimol/B4: 6.06661  Sterimol/L: 14.8698 
 
 Surface and Volume Properties
  Accessible surface: 453.918  Positive charged surface: 295.709  Negative charged surface: 158.209  Volume: 218.625
  Hydrophobic surface: 213.429  Hydrophilic surface: 240.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00015153
ACROSORGANICS-ZINC03830316