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


CHEMBRIDGE-ZINC04993503

 MMsINC code: MMs00823598
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)CC12CC3CC(C1)CC(C2)C3)CC(C)C
InChI:   InChI=1/C21H33N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h13-17H,3-12H2,1-2H3,(H,23,25)(H,22,24,26)/t14-,15+,16-,17-,21-/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)=94.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -7.71385  SlogP: 3.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741113  Sterimol/B1: 2.92624  Sterimol/B2: 3.23852  Sterimol/B3: 4.97954
  Sterimol/B4: 7.19398  Sterimol/L: 18.1321 
 
 Surface and Volume Properties
  Accessible surface: 653.074  Positive charged surface: 500.988  Negative charged surface: 152.086  Volume: 381.25
  Hydrophobic surface: 494.604  Hydrophilic surface: 158.47
 
 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.