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


IFLAB-ZINC04482868

 MMsINC code: MMs02053595
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S\C(=N\N=C/c1ccc(cc1)C(O)=O)\NCC=C
InChI:   InChI=1/C12H13N3O2S/c1-2-7-13-12(18)15-14-8-9-3-5-10(6-4-9)11(16)17/h2-6,8H,1,7H2,(H,16,17)(H2,13,15,18)/b14-8-

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)=73.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.37507  SlogP: 1.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013709  Sterimol/B1: 2.30309  Sterimol/B2: 2.93449  Sterimol/B3: 3.16289
  Sterimol/B4: 7.09191  Sterimol/L: 14.9001 
 
 Surface and Volume Properties
  Accessible surface: 500.908  Positive charged surface: 287.091  Negative charged surface: 213.817  Volume: 242.375
  Hydrophobic surface: 239.385  Hydrophilic surface: 261.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02053596
IFLAB-ZINC04482868