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


CHEMDIV-ZINC06901547

 MMsINC code: MMs01059355
Type: Neutral
Formula: C21H31N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)C(CC)C(=O)NCCCC)cc1
InChI:   InChI=1/C21H31N3O3S/c1-3-5-12-22-21(25)19(4-2)24-15-11-17-16-18(9-10-20(17)24)28(26,27)23-13-7-6-8-14-23/h9-11,15-16,19H,3-8,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1

Download   format file 
Drug Similarity  |  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)=29.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -3.98225  SlogP: 3.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881727  Sterimol/B1: 2.20929  Sterimol/B2: 3.76137  Sterimol/B3: 4.72887
  Sterimol/B4: 10.7146  Sterimol/L: 16.4341 
 
 Surface and Volume Properties
  Accessible surface: 705.339  Positive charged surface: 479.393  Negative charged surface: 220.783  Volume: 397.375
  Hydrophobic surface: 570.45  Hydrophilic surface: 134.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.