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


IFLAB-ZINC04086955

 MMsINC code: MMs02014732
Type: Ionized
Formula: C21H27N2O3S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)CCSc1ccccc1
InChI:   InChI=1/C21H26N2O3S2/c1-14(2)23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,22,24)/p+1

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)=52.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.59 g/mol  logS: -5.46964  SlogP: 3.27137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272564  Sterimol/B1: 2.18733  Sterimol/B2: 2.4732  Sterimol/B3: 4.73885
  Sterimol/B4: 10.0914  Sterimol/L: 20.312 
 
 Surface and Volume Properties
  Accessible surface: 722.969  Positive charged surface: 482.261  Negative charged surface: 240.708  Volume: 402.625
  Hydrophobic surface: 571.981  Hydrophilic surface: 150.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs02014731
IFLAB-ZINC04086955