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


OTAVA-ZINC01893410

 MMsINC code: MMs02565165
Type: Neutral
Formula: C19H14N6O4S2
SMILES:   S(c1cc(NS(=O)(=O)c2cc3NC(=O)Nc3cc2)c2c(cccc2)c1O)c1[nH]ncn1
InChI:   InChI=1/C19H14N6O4S2/c26-17-12-4-2-1-3-11(12)14(8-16(17)30-19-20-9-21-24-19)25-31(28,29)10-5-6-13-15(7-10)23-18(27)22-13/h1-9,25-26H,(H,20,21,24)(H2,22,23,27)

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)=88.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.491 g/mol  logS: -6.82982  SlogP: 3.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252688  Sterimol/B1: 2.50243  Sterimol/B2: 4.01127  Sterimol/B3: 6.35606
  Sterimol/B4: 9.57363  Sterimol/L: 15.2707 
 
 Surface and Volume Properties
  Accessible surface: 637.299  Positive charged surface: 352.195  Negative charged surface: 277.195  Volume: 365.75
  Hydrophobic surface: 302.271  Hydrophilic surface: 335.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.