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


PUBCHEM-ZINC04628809

 MMsINC code: MMs03143087
Type: Ionized
Formula: C17H22NO5S-
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CCCC(=O)[O-])CC
InChI:   InChI=1/C17H23NO5S/c1-3-10-7-8-11-12(9-10)24-16(15(11)17(22)23-2)18-13(19)5-4-6-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-/m1/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)=31.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -4.27486  SlogP: 1.90824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216163  Sterimol/B1: 2.19964  Sterimol/B2: 2.56485  Sterimol/B3: 3.70144
  Sterimol/B4: 9.81467  Sterimol/L: 18.9979 
 
 Surface and Volume Properties
  Accessible surface: 620.95  Positive charged surface: 427.422  Negative charged surface: 193.528  Volume: 326.875
  Hydrophobic surface: 435.795  Hydrophilic surface: 185.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03143086
PUBCHEM-ZINC04628809