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


IBS-ZINC02132449

 MMsINC code: MMs01793235
Type: Ionized
Formula: C10H15N2O4S-
SMILES:   S1CC2NC(=O)NC2(O)C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7+,10-/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)=23.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.306 g/mol  logS: -1.49083  SlogP: -1.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101968  Sterimol/B1: 2.43954  Sterimol/B2: 2.82629  Sterimol/B3: 3.97826
  Sterimol/B4: 6.33396  Sterimol/L: 13.522 
 
 Surface and Volume Properties
  Accessible surface: 455.41  Positive charged surface: 275.011  Negative charged surface: 180.4  Volume: 222.625
  Hydrophobic surface: 177.185  Hydrophilic surface: 278.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01793234
IBS-ZINC02132449