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


IBS-ZINC05267121

 MMsINC code: MMs01935657
Type: Neutral
Formula: C18H16N2O5S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2cc(OC)c(O)cc2)c(C(OC)=O)c1C
InChI:   InChI=1/C18H16N2O5S/c1-8-13(18(22)24-3)15-16(26-8)14(10(7-19)17(20)25-15)9-4-5-11(21)12(6-9)23-2/h4-6,14,21H,20H2,1-3H3/t14-/m1/s1

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)=84.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -4.47767  SlogP: 2.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133574  Sterimol/B1: 2.38045  Sterimol/B2: 2.77015  Sterimol/B3: 5.54023
  Sterimol/B4: 9.04535  Sterimol/L: 16.3597 
 
 Surface and Volume Properties
  Accessible surface: 612.171  Positive charged surface: 392.144  Negative charged surface: 220.027  Volume: 326.375
  Hydrophobic surface: 400.465  Hydrophilic surface: 211.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.