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


NCID-ZINC01666491

 MMsINC code: MMs02302698
Type: Ionized
Formula: C8H7N4O3S-
SMILES:   S(CC(=O)[O-])c1[nH]c2c(n1)N=C(NC2=O)C
InChI:   InChI=1/C8H8N4O3S/c1-3-9-6-5(7(15)10-3)11-8(12-6)16-2-4(13)14/h2H2,1H3,(H,13,14)(H2,9,10,11,12,15)/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)=-11.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.235 g/mol  logS: -3.14664  SlogP: -0.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218637  Sterimol/B1: 2.12718  Sterimol/B2: 2.94932  Sterimol/B3: 2.95426
  Sterimol/B4: 6.14894  Sterimol/L: 14.0457 
 
 Surface and Volume Properties
  Accessible surface: 421.331  Positive charged surface: 207.626  Negative charged surface: 213.705  Volume: 191.125
  Hydrophobic surface: 126.221  Hydrophilic surface: 295.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs02302697
NCID-ZINC01666491