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


PUBCHEM-ZINC06580513

 MMsINC code: MMs03807085
Type: Neutral
Formula: C22H24N2O4S
SMILES:   SC(Cc1ccccc1)C(=O)NCC(=O)N1C(CCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/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)=112.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.96364  SlogP: 2.55607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636855  Sterimol/B1: 3.92276  Sterimol/B2: 4.8244  Sterimol/B3: 5.05015
  Sterimol/B4: 5.91822  Sterimol/L: 17.7817 
 
 Surface and Volume Properties
  Accessible surface: 687.014  Positive charged surface: 400.071  Negative charged surface: 286.943  Volume: 387.5
  Hydrophobic surface: 511.204  Hydrophilic surface: 175.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03807086
PUBCHEM-ZINC06580513