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


CHEMBRIDGE-ZINC03000715

 MMsINC code: MMs00749526
Type: Neutral
Formula: C18H13NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(c2ccc(cc2)C)C1=S
InChI:   InChI=1/C18H13NO3S2/c1-11-2-8-14(9-3-11)19-16(20)15(24-18(19)23)10-12-4-6-13(7-5-12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10-

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)=110.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -6.50513  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287714  Sterimol/B1: 3.2365  Sterimol/B2: 3.94305  Sterimol/B3: 4.24096
  Sterimol/B4: 5.15975  Sterimol/L: 18.8993 
 
 Surface and Volume Properties
  Accessible surface: 586.328  Positive charged surface: 276.767  Negative charged surface: 309.561  Volume: 311.125
  Hydrophobic surface: 361.7  Hydrophilic surface: 224.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00749527
CHEMBRIDGE-ZINC03000715