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


ENAMINE-ZINC06589610

 MMsINC code: MMs01680694
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NCc2ccccc2C)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c1-15-6-2-3-7-17(15)14-22-21(25)16-10-12-24(13-11-16)20-18-8-4-5-9-19(18)28(26,27)23-20/h2-9,16H,10-14H2,1H3,(H,22,25)

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)=71.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.64449  SlogP: 2.73872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629522  Sterimol/B1: 2.16809  Sterimol/B2: 4.03599  Sterimol/B3: 5.82248
  Sterimol/B4: 5.99902  Sterimol/L: 17.8722 
 
 Surface and Volume Properties
  Accessible surface: 652.941  Positive charged surface: 369.971  Negative charged surface: 282.97  Volume: 367.125
  Hydrophobic surface: 505.759  Hydrophilic surface: 147.182
 
 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.