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


CHEMDIV-ZINC06738190

 MMsINC code: MMs01006473
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)Nc3cc(ccc3)C)ccc2nc1C
InChI:   InChI=1/C20H23N3O3S2/c1-12(2)19(20(24)22-15-7-5-6-13(3)10-15)23-28(25,26)16-8-9-17-18(11-16)27-14(4)21-17/h5-12,19,23H,1-4H3,(H,22,24)/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)=74.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.10136  SlogP: 3.85474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122744  Sterimol/B1: 3.48072  Sterimol/B2: 3.7103  Sterimol/B3: 5.50721
  Sterimol/B4: 8.31829  Sterimol/L: 17.0737 
 
 Surface and Volume Properties
  Accessible surface: 667.989  Positive charged surface: 363.692  Negative charged surface: 304.297  Volume: 379
  Hydrophobic surface: 521.78  Hydrophilic surface: 146.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.