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


ENAMINE-ZINC02628322

 MMsINC code: MMs01260446
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2cc(NC(=O)C(NC(=O)c3cc(ccc3)C)C(C)C)ccc2nc1C
InChI:   InChI=1/C21H23N3O2S/c1-12(2)19(24-20(25)15-7-5-6-13(3)10-15)21(26)23-16-8-9-17-18(11-16)27-14(4)22-17/h5-12,19H,1-4H3,(H,23,26)(H,24,25)/t19-/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)=99.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.40951  SlogP: 4.30624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678187  Sterimol/B1: 2.74247  Sterimol/B2: 2.92336  Sterimol/B3: 5.06478
  Sterimol/B4: 7.62503  Sterimol/L: 20.4434 
 
 Surface and Volume Properties
  Accessible surface: 675.581  Positive charged surface: 389.928  Negative charged surface: 285.653  Volume: 367.125
  Hydrophobic surface: 560.977  Hydrophilic surface: 114.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.