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


IBS-ZINC06759074

 MMsINC code: MMs01969195
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)N(CCO)C
InChI:   InChI=1/C13H18N2O4S/c1-15(6-7-16)13(19)14-11-10(12(17)18)8-4-2-3-5-9(8)20-11/h16H,2-7H2,1H3,(H,14,19)(H,17,18)

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)=42.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.14288  SlogP: 1.78104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525819  Sterimol/B1: 2.50635  Sterimol/B2: 3.61155  Sterimol/B3: 3.79033
  Sterimol/B4: 6.0463  Sterimol/L: 14.7895 
 
 Surface and Volume Properties
  Accessible surface: 520.769  Positive charged surface: 387.624  Negative charged surface: 133.145  Volume: 266.125
  Hydrophobic surface: 373.646  Hydrophilic surface: 147.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01969196
IBS-ZINC06759074