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


ASINEX-ZINC00093981

 MMsINC code: MMs00073739
Type: Ionized
Formula: C12H14N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/p-1/t7-,10+/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)=23.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.393 g/mol  logS: -3.23487  SlogP: 0.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131139  Sterimol/B1: 3.20857  Sterimol/B2: 4.66112  Sterimol/B3: 4.76118
  Sterimol/B4: 5.75673  Sterimol/L: 13.571 
 
 Surface and Volume Properties
  Accessible surface: 499.444  Positive charged surface: 275.252  Negative charged surface: 224.192  Volume: 273.375
  Hydrophobic surface: 243.323  Hydrophilic surface: 256.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs00073738
ASINEX-ZINC00093981