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


PUBCHEM-ZINC06884340

 MMsINC code: MMs03888654
Type: Ionized
Formula: C18H19N2O4S2-
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CCC(=O)NC(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-11(2)15(17(23)24)19-14(21)8-9-20-16(22)13(26-18(20)25)10-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,21)(H,23,24)/p-1/b13-10-/t15-/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)=40.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -5.27948  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464888  Sterimol/B1: 3.30917  Sterimol/B2: 3.75294  Sterimol/B3: 4.9476
  Sterimol/B4: 5.5568  Sterimol/L: 19.7514 
 
 Surface and Volume Properties
  Accessible surface: 658.781  Positive charged surface: 332.371  Negative charged surface: 326.41  Volume: 355.5
  Hydrophobic surface: 378.834  Hydrophilic surface: 279.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03888653
PUBCHEM-ZINC06884340