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


ANALYTICONDISCOVERY-ZINC04260351

 MMsINC code: MMs00034422
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S(CC(=O)NC1=CC=C2N(CC3CC2CN(C3)CC2CCCCC2)C1=O)C
InChI:   InChI=1/C21H31N3O2S/c1-27-14-20(25)22-18-7-8-19-17-9-16(12-24(19)21(18)26)11-23(13-17)10-15-5-3-2-4-6-15/h7-8,15-17H,2-6,9-14H2,1H3,(H,22,25)/t16-,17+/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)=108.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -4.51767  SlogP: 2.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115639  Sterimol/B1: 3.09518  Sterimol/B2: 5.35954  Sterimol/B3: 5.43306
  Sterimol/B4: 7.00165  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 638.063  Positive charged surface: 475.294  Negative charged surface: 162.769  Volume: 382.25
  Hydrophobic surface: 538.566  Hydrophilic surface: 99.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00034423
ANALYTICONDISCOVERY-ZINC04260351