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


NCID-ZINC00374564

 MMsINC code: MMs02214496
Type: Ionized
Formula: C12H7N2O4S-
SMILES:   S=C1NC(=O)C(=Cc2ccc(cc2)C(=O)[O-])C(=O)N1
InChI:   InChI=1/C12H8N2O4S/c15-9-8(10(16)14-12(19)13-9)5-6-1-3-7(4-2-6)11(17)18/h1-5H,(H,17,18)(H2,13,14,15,16,19)/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)=5.01557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -4.29423  SlogP: -1.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995755  Sterimol/B1: 2.43395  Sterimol/B2: 3.61249  Sterimol/B3: 4.69726
  Sterimol/B4: 4.85293  Sterimol/L: 15.1448 
 
 Surface and Volume Properties
  Accessible surface: 458.425  Positive charged surface: 198.271  Negative charged surface: 260.154  Volume: 226.625
  Hydrophobic surface: 155.244  Hydrophilic surface: 303.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02214495
NCID-ZINC00374564