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


PUBCHEM-ZINC06520182

 MMsINC code: MMs03778694
Type: Neutral
Formula: C14H17N3O3S
SMILES:   S(C=1N(COCCN)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C14H17N3O3S/c1-10-12(18)16-14(19)17(9-20-8-7-15)13(10)21-11-5-3-2-4-6-11/h2-6H,7-9,15H2,1H3,(H,16,18,19)

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)=29.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -3.03401  SlogP: 1.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232656  Sterimol/B1: 2.3171  Sterimol/B2: 3.36121  Sterimol/B3: 6.45938
  Sterimol/B4: 7.32802  Sterimol/L: 13.6798 
 
 Surface and Volume Properties
  Accessible surface: 516.566  Positive charged surface: 324.544  Negative charged surface: 192.022  Volume: 278.875
  Hydrophobic surface: 319.326  Hydrophilic surface: 197.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03778695
PUBCHEM-ZINC06520182