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


NCID-ZINC05438963

 MMsINC code: MMs02462652
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S=C(N\N=C/c1ncc(OC(OCC)=O)cc1)N
InChI:   InChI=1/C10H12N4O3S/c1-2-16-10(15)17-8-4-3-7(12-6-8)5-13-14-9(11)18/h3-6H,2H2,1H3,(H3,11,14,18)/b13-5-

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)=54.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -2.21593  SlogP: 0.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232027  Sterimol/B1: 2.74522  Sterimol/B2: 3.06108  Sterimol/B3: 4.62456
  Sterimol/B4: 5.69211  Sterimol/L: 16.5616 
 
 Surface and Volume Properties
  Accessible surface: 505.626  Positive charged surface: 316.823  Negative charged surface: 188.803  Volume: 234.5
  Hydrophobic surface: 234.654  Hydrophilic surface: 270.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.