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


ENAMINE-ZINC06376449

 MMsINC code: MMs01662530
Type: Neutral
Formula: C12H15N3O2S2
SMILES:   S1C(CC(O)=O)C(=NN=C1NC(C)C)c1sccc1
InChI:   InChI=1/C12H15N3O2S2/c1-7(2)13-12-15-14-11(8-4-3-5-18-8)9(19-12)6-10(16)17/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/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)=37.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.403 g/mol  logS: -3.69935  SlogP: 2.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544941  Sterimol/B1: 2.49187  Sterimol/B2: 3.17284  Sterimol/B3: 3.4489
  Sterimol/B4: 8.56235  Sterimol/L: 14.8828 
 
 Surface and Volume Properties
  Accessible surface: 516.112  Positive charged surface: 274.111  Negative charged surface: 242.001  Volume: 264.75
  Hydrophobic surface: 310.634  Hydrophilic surface: 205.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01662531
ENAMINE-ZINC06376449