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


IBS-ZINC01793655

 MMsINC code: MMs01775209
Type: Neutral
Formula: C17H12N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(c2cc(ccc2)C)C1=S
InChI:   InChI=1/C17H12N2O4S2/c1-10-3-2-4-12(7-10)18-16(21)15(25-17(18)24)9-11-5-6-14(20)13(8-11)19(22)23/h2-9,20H,1H3/b15-9+

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)=119.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -6.96401  SlogP: 4.01462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154703  Sterimol/B1: 2.09601  Sterimol/B2: 2.97979  Sterimol/B3: 6.2934
  Sterimol/B4: 8.03051  Sterimol/L: 13.5089 
 
 Surface and Volume Properties
  Accessible surface: 577.223  Positive charged surface: 249.915  Negative charged surface: 327.307  Volume: 312.25
  Hydrophobic surface: 337.8  Hydrophilic surface: 239.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01775210
IBS-ZINC01793655