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


PUBCHEM-ZINC02983291

 MMsINC code: MMs02974262
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m1/s1

Download   format file 
Drug Similarity  |  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)=77.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -2.9619  SlogP: 1.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181074  Sterimol/B1: 2.40375  Sterimol/B2: 2.51023  Sterimol/B3: 6.88683
  Sterimol/B4: 8.0726  Sterimol/L: 15.4661 
 
 Surface and Volume Properties
  Accessible surface: 605.951  Positive charged surface: 361.116  Negative charged surface: 244.835  Volume: 321.25
  Hydrophobic surface: 423.94  Hydrophilic surface: 182.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02974263
PUBCHEM-ZINC02983291