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


CHEMBRIDGE-ZINC01518562

 MMsINC code: MMs00694625
Type: Neutral
Formula: C17H12N2O2S
SMILES:   s1c2c(nc1-c1ccc(N3C(=O)CCC3=O)cc1)cccc2
InChI:   InChI=1/C17H12N2O2S/c20-15-9-10-16(21)19(15)12-7-5-11(6-8-12)17-18-13-3-1-2-4-14(13)22-17/h1-8H,9-10H2

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)=67.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.361 g/mol  logS: -5.15174  SlogP: 3.6167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225969  Sterimol/B1: 2.95339  Sterimol/B2: 3.53304  Sterimol/B3: 3.82184
  Sterimol/B4: 4.94155  Sterimol/L: 17.1623 
 
 Surface and Volume Properties
  Accessible surface: 535.863  Positive charged surface: 275.677  Negative charged surface: 260.186  Volume: 279.125
  Hydrophobic surface: 430.305  Hydrophilic surface: 105.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.