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


CHEMBRIDGE-ZINC00462402

 MMsINC code: MMs00623430
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N=C1N1CCN(CC1)CC
InChI:   InChI=1/C17H21N3O2S/c1-3-19-8-10-20(11-9-19)17-18-16(21)15(23-17)12-13-6-4-5-7-14(13)22-2/h4-7,12H,3,8-11H2,1-2H3/b15-12-

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)=110.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.50376  SlogP: 2.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218367  Sterimol/B1: 3.24249  Sterimol/B2: 3.30179  Sterimol/B3: 3.33613
  Sterimol/B4: 7.10222  Sterimol/L: 18.0779 
 
 Surface and Volume Properties
  Accessible surface: 589.571  Positive charged surface: 428.277  Negative charged surface: 161.294  Volume: 317.125
  Hydrophobic surface: 456.314  Hydrophilic surface: 133.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00623431
CHEMBRIDGE-ZINC00462402