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


CHEMSTAR-ZINC03030725

 MMsINC code: MMs01082768
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S=C1NC(=O)/C(/N1)=C/c1cc(O)c(O)cc1
InChI:   InChI=1/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)/b6-3-

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)=53.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -2.99081  SlogP: 0.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272696  Sterimol/B1: 2.10736  Sterimol/B2: 3.72471  Sterimol/B3: 4.19669
  Sterimol/B4: 4.66407  Sterimol/L: 12.3289 
 
 Surface and Volume Properties
  Accessible surface: 418.412  Positive charged surface: 205.426  Negative charged surface: 212.986  Volume: 196.75
  Hydrophobic surface: 145.239  Hydrophilic surface: 273.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.