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


NCID-ZINC01727102

 MMsINC code: MMs02350731
Type: Ionized
Formula: C10H12N3O2S2+
SMILES:   s1cc(nc1-c1nc(sc1)CC[NH3+])C(OC)=O
InChI:   InChI=1/C10H11N3O2S2/c1-15-10(14)7-5-17-9(13-7)6-4-16-8(12-6)2-3-11/h4-5H,2-3,11H2,1H3/p+1

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)=30.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.84707  SlogP: 0.83757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116976  Sterimol/B1: 2.38556  Sterimol/B2: 2.38567  Sterimol/B3: 3.98927
  Sterimol/B4: 5.49828  Sterimol/L: 15.8887 
 
 Surface and Volume Properties
  Accessible surface: 497.052  Positive charged surface: 326.186  Negative charged surface: 170.866  Volume: 234.5
  Hydrophobic surface: 342.406  Hydrophilic surface: 154.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02350730
NCID-ZINC01727102