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


IBS-ZINC06759386

 MMsINC code: MMs01969619
Type: Ionized
Formula: C17H21N2O4S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C17H22N2O4S/c1-10-6-8-19(9-7-10)16(21)14(20)18-15-13(17(22)23)11-4-2-3-5-12(11)24-15/h10H,2-9H2,1H3,(H,18,20)(H,22,23)/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)=36.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.431 g/mol  logS: -4.20659  SlogP: 1.18734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636035  Sterimol/B1: 2.66811  Sterimol/B2: 2.72744  Sterimol/B3: 5.07507
  Sterimol/B4: 6.04444  Sterimol/L: 17.2018 
 
 Surface and Volume Properties
  Accessible surface: 577.104  Positive charged surface: 382.392  Negative charged surface: 194.713  Volume: 317.25
  Hydrophobic surface: 414.899  Hydrophilic surface: 162.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01969618
IBS-ZINC06759386