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


CHEMDIV-ZINC05049991

 MMsINC code: MMs00983245
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NCCCN1CC(CCC1)C)cccc3C
InChI:   InChI=1/C22H28N2O2S/c1-15-6-4-10-24(13-15)11-5-9-23-22(25)19-12-17-14-26-18-8-3-7-16(2)20(18)21(17)27-19/h3,7-8,12,15H,4-6,9-11,13-14H2,1-2H3,(H,23,25)/t15-/m1/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)=78.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.43514  SlogP: 4.73412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197341  Sterimol/B1: 2.61977  Sterimol/B2: 2.66121  Sterimol/B3: 4.0134
  Sterimol/B4: 7.62924  Sterimol/L: 21.1504 
 
 Surface and Volume Properties
  Accessible surface: 685.397  Positive charged surface: 477.579  Negative charged surface: 207.818  Volume: 380.5
  Hydrophobic surface: 592.369  Hydrophilic surface: 93.028
 
 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


MMs00983246
CHEMDIV-ZINC05049991