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


CHEMBRIDGE-ZINC00196843

 MMsINC code: MMs00594841
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C
InChI:   InChI=1/C17H17N3O2S/c1-10-6-3-4-7-12(10)19-16(21)14-11(2)18-17(22)20-15(14)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)/t15-/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)=42.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -4.07296  SlogP: 3.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214042  Sterimol/B1: 2.24919  Sterimol/B2: 4.1906  Sterimol/B3: 6.19949
  Sterimol/B4: 7.04576  Sterimol/L: 14.4163 
 
 Surface and Volume Properties
  Accessible surface: 534.26  Positive charged surface: 283.384  Negative charged surface: 250.877  Volume: 301.875
  Hydrophobic surface: 419.409  Hydrophilic surface: 114.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.