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


FDA-ZINC03830498

 MMsINC code: MMs01726377
Type: Neutral
Formula: C13H13N3O6S
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)/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)=72.3163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -2.2516  SlogP: -0.798216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281945  Sterimol/B1: 2.48756  Sterimol/B2: 2.82018  Sterimol/B3: 3.21031
  Sterimol/B4: 6.6021  Sterimol/L: 18.8211 
 
 Surface and Volume Properties
  Accessible surface: 558.329  Positive charged surface: 303.682  Negative charged surface: 228.595  Volume: 278.875
  Hydrophobic surface: 216.446  Hydrophilic surface: 341.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01726378
FDA-ZINC03830498