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


CHEMBRIDGE-ZINC02863108

 MMsINC code: MMs00728783
Type: Neutral
Formula: C9H11N5O2S2
SMILES:   s1ccnc1NC(=O)C(SCC=1NC(=O)NN=1)C
InChI:   InChI=1/C9H11N5O2S2/c1-5(7(15)12-9-10-2-3-17-9)18-4-6-11-8(16)14-13-6/h2-3,5H,4H2,1H3,(H,10,12,15)(H2,11,13,14,16)/t5-/m0/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)=55.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.352 g/mol  logS: -3.13406  SlogP: 0.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273253  Sterimol/B1: 2.18657  Sterimol/B2: 2.48032  Sterimol/B3: 3.74212
  Sterimol/B4: 5.9648  Sterimol/L: 17.4859 
 
 Surface and Volume Properties
  Accessible surface: 489.558  Positive charged surface: 285.525  Negative charged surface: 204.033  Volume: 234.5
  Hydrophobic surface: 222.619  Hydrophilic surface: 266.939
 
 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: no related molecules available.