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


NCID-ZINC01580997

 MMsINC code: MMs02238435
Type: Neutral
Formula: C12H8N2O4S
SMILES:   S=C1NC(=O)C(=Cc2ccccc2C(O)=O)C(=O)N1
InChI:   InChI=1/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-3-1-2-4-7(6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)

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)=32.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.272 g/mol  logS: -4.03378  SlogP: 0.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734392  Sterimol/B1: 2.53579  Sterimol/B2: 2.53627  Sterimol/B3: 3.96596
  Sterimol/B4: 6.91279  Sterimol/L: 13.49 
 
 Surface and Volume Properties
  Accessible surface: 446.141  Positive charged surface: 221.775  Negative charged surface: 224.366  Volume: 226.125
  Hydrophobic surface: 155.385  Hydrophilic surface: 290.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02238436
NCID-ZINC01580997