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


ASINEX-ZINC02075366

 MMsINC code: MMs00263432
Type: Ionized
Formula: C17H27N2O4S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CC[NH+](CCO)C
InChI:   InChI=1/C17H26N2O4S/c1-3-23-17(22)15-12-6-4-5-7-13(12)24-16(15)18-14(21)8-9-19(2)10-11-20/h20H,3-11H2,1-2H3,(H,18,21)/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)=26.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.479 g/mol  logS: -2.90261  SlogP: 0.63914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412652  Sterimol/B1: 2.57012  Sterimol/B2: 3.2368  Sterimol/B3: 4.34445
  Sterimol/B4: 9.81447  Sterimol/L: 17.7502 
 
 Surface and Volume Properties
  Accessible surface: 641.281  Positive charged surface: 510.652  Negative charged surface: 130.628  Volume: 344.875
  Hydrophobic surface: 487.907  Hydrophilic surface: 153.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00263431
ASINEX-ZINC02075366