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


ENAMINE-ZINC03402771

 MMsINC code: MMs01420924
Type: Neutral
Formula: C9H9N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccc1C(=O)N)N
InChI:   InChI=1/C9H9N5O2S3/c10-6(16)4-1-2-17-7(4)12-5(15)3-18-9-14-13-8(11)19-9/h1-2H,3H2,(H2,10,16)(H2,11,13)(H,12,15)

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)=33.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.402 g/mol  logS: -4.88067  SlogP: 1.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027411  Sterimol/B1: 2.3748  Sterimol/B2: 2.37531  Sterimol/B3: 3.72335
  Sterimol/B4: 5.21604  Sterimol/L: 16.985 
 
 Surface and Volume Properties
  Accessible surface: 510.518  Positive charged surface: 243.416  Negative charged surface: 267.102  Volume: 246.125
  Hydrophobic surface: 209.637  Hydrophilic surface: 300.881
 
 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: no related molecules available.