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


OTAVA-ZINC02841383

 MMsINC code: MMs02580132
Type: Neutral
Formula: C19H10N2O6S
SMILES:   S(ON1C(=O)c2c(cccc2)C1=O)(=O)(=O)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C19H10N2O6S/c22-17-13-7-3-6-12-15(9-8-14(20-17)16(12)13)28(25,26)27-21-18(23)10-4-1-2-5-11(10)19(21)24/h1-9H,(H,20,22)

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)=123.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.363 g/mol  logS: -6.43861  SlogP: 2.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121561  Sterimol/B1: 3.39022  Sterimol/B2: 3.96004  Sterimol/B3: 4.22435
  Sterimol/B4: 7.1594  Sterimol/L: 13.7396 
 
 Surface and Volume Properties
  Accessible surface: 529.079  Positive charged surface: 242.208  Negative charged surface: 281.869  Volume: 311.5
  Hydrophobic surface: 312.95  Hydrophilic surface: 216.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.