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


IBS-ZINC00498960

 MMsINC code: MMs01740383
Type: Neutral
Formula: C11H11N3O2S2
SMILES:   s1cccc1C(=O)NCN1C(=O)C=C(NC1=S)C
InChI:   InChI=1/C11H11N3O2S2/c1-7-5-9(15)14(11(17)13-7)6-12-10(16)8-3-2-4-18-8/h2-5H,6H2,1H3,(H,12,16)(H,13,17)

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)=24.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.36 g/mol  logS: -3.30082  SlogP: 1.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125101  Sterimol/B1: 2.52036  Sterimol/B2: 3.17582  Sterimol/B3: 5.45251
  Sterimol/B4: 5.75441  Sterimol/L: 14.2943 
 
 Surface and Volume Properties
  Accessible surface: 470.839  Positive charged surface: 224.481  Negative charged surface: 246.358  Volume: 238.125
  Hydrophobic surface: 317.783  Hydrophilic surface: 153.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.