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


CHEMDIV-ZINC03017668

 MMsINC code: MMs00902456
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(CC)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-4-13(3)21-16(23)9-22-11-20-18-17(19(22)24)15(10-25-18)14-7-5-12(2)6-8-14/h5-8,10-11,13H,4,9H2,1-3H3,(H,21,23)/t13-/m0/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)=51.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.87581  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702479  Sterimol/B1: 3.59067  Sterimol/B2: 3.75337  Sterimol/B3: 5.14593
  Sterimol/B4: 6.71668  Sterimol/L: 16.7227 
 
 Surface and Volume Properties
  Accessible surface: 623.453  Positive charged surface: 377.465  Negative charged surface: 245.989  Volume: 340.375
  Hydrophobic surface: 494.121  Hydrophilic surface: 129.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.