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


ASINEX-ZINC00308408

 MMsINC code: MMs00115430
Type: Ionized
Formula: C9H11N2O3S-
SMILES:   S=C1NC(CCC(=O)[O-])C(=O)N1CC=C
InChI:   InChI=1/C9H12N2O3S/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h2,6H,1,3-5H2,(H,10,15)(H,12,13)/p-1/t6-/m1/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)=1.36214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.264 g/mol  logS: -2.10566  SlogP: -1.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705594  Sterimol/B1: 2.85529  Sterimol/B2: 3.51527  Sterimol/B3: 4.06309
  Sterimol/B4: 4.76512  Sterimol/L: 14.3129 
 
 Surface and Volume Properties
  Accessible surface: 426.399  Positive charged surface: 215.639  Negative charged surface: 210.76  Volume: 203.375
  Hydrophobic surface: 154.876  Hydrophilic surface: 271.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00115429
ASINEX-ZINC00308408