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


ENAMINE-ZINC00536042

 MMsINC code: MMs01232761
Type: Neutral
Formula: C18H11N3O3S
SMILES:   s1ccnc1NC(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C18H11N3O3S/c22-15(20-18-19-9-10-25-18)11-5-7-12(8-6-11)21-16(23)13-3-1-2-4-14(13)17(21)24/h1-10H,(H,19,20,22)

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)=93.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.37 g/mol  logS: -5.19995  SlogP: 3.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.39408e-07  Sterimol/B1: 2.18051  Sterimol/B2: 2.18949  Sterimol/B3: 3.14608
  Sterimol/B4: 5.13026  Sterimol/L: 19.7213 
 
 Surface and Volume Properties
  Accessible surface: 562.803  Positive charged surface: 282.915  Negative charged surface: 279.888  Volume: 302.125
  Hydrophobic surface: 422.131  Hydrophilic surface: 140.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.