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


ANALYTICONDISCOVERY-ZINC05433719

 MMsINC code: MMs00037536
Type: Neutral
Formula: C12H15N3O2S
SMILES:   s1cccc1CCN1C(=O)C2N(CCNC2)C1=O
InChI:   InChI=1/C12H15N3O2S/c16-11-10-8-13-4-6-14(10)12(17)15(11)5-3-9-2-1-7-18-9/h1-2,7,10,13H,3-6,8H2/t10-/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)=31.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -1.48032  SlogP: 0.52657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421776  Sterimol/B1: 2.9055  Sterimol/B2: 3.24802  Sterimol/B3: 3.64431
  Sterimol/B4: 4.37789  Sterimol/L: 15.2991 
 
 Surface and Volume Properties
  Accessible surface: 474.465  Positive charged surface: 306.677  Negative charged surface: 167.788  Volume: 241.875
  Hydrophobic surface: 377.57  Hydrophilic surface: 96.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.