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


CHEMBRIDGE-ZINC02868245

 MMsINC code: MMs00729853
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)C(Oc1ccccc1)C
InChI:   InChI=1/C20H21N3O2S/c1-3-23-19(15(2)25-17-12-8-5-9-13-17)21-22-20(23)26-14-18(24)16-10-6-4-7-11-16/h4-13,15H,3,14H2,1-2H3/t15-/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)=80.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.9043  SlogP: 4.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459479  Sterimol/B1: 2.29712  Sterimol/B2: 2.50836  Sterimol/B3: 5.62505
  Sterimol/B4: 7.27489  Sterimol/L: 20.6551 
 
 Surface and Volume Properties
  Accessible surface: 652.035  Positive charged surface: 362.897  Negative charged surface: 289.138  Volume: 356.375
  Hydrophobic surface: 507.495  Hydrophilic surface: 144.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.