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


CHEMDIV-ZINC04193184

 MMsINC code: MMs00931973
Type: Neutral
Formula: C20H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC=1CCCCC=1)CS(=O)(=O)C2
InChI:   InChI=1/C20H25N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h4,6-9,17-18H,1-3,5,10-13H2,(H,21,24)(H,22,23)/t17-,18-/m0/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)=77.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -5.25191  SlogP: 2.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286987  Sterimol/B1: 2.42567  Sterimol/B2: 2.83125  Sterimol/B3: 4.31193
  Sterimol/B4: 7.94078  Sterimol/L: 21.5288 
 
 Surface and Volume Properties
  Accessible surface: 700.49  Positive charged surface: 429.312  Negative charged surface: 271.177  Volume: 378.375
  Hydrophobic surface: 495.181  Hydrophilic surface: 205.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.