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


FDA-ZINC03830498

MMsINC code: MMs01726378

Type: Ionized
Formula: C13H12N3O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)CC#N)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/p-1/t9-,12+/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)=40.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.32 g/mol  logS: -2.51205  SlogP: -2.13292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728352  Sterimol/B1: 2.8024  Sterimol/B2: 3.18402  Sterimol/B3: 5.1947
  Sterimol/B4: 7.5489  Sterimol/L: 16.5526 
 
 Surface and Volume Properties
  Accessible surface: 555.49  Positive charged surface: 249.437  Negative charged surface: 277.919  Volume: 281
  Hydrophobic surface: 211.196  Hydrophilic surface: 344.294
 
 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:


MMs01726377
FDA-ZINC03830498