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


OTAVA-ZINC01252664

 MMsINC code: MMs02559814
Type: Neutral
Formula: C21H16N2O5S
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(O)=O)C1=O
InChI:   InChI=1/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/b9-6+,17-12+

Download   format file 
Drug Similarity  |  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)=78.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -5.76977  SlogP: 3.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664245  Sterimol/B1: 2.38953  Sterimol/B2: 2.8051  Sterimol/B3: 5.19368
  Sterimol/B4: 9.02674  Sterimol/L: 18.8885 
 
 Surface and Volume Properties
  Accessible surface: 670.674  Positive charged surface: 325.483  Negative charged surface: 345.191  Volume: 361
  Hydrophobic surface: 443.829  Hydrophilic surface: 226.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02559815
OTAVA-ZINC01252664