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


IFLAB-ZINC05250742

 MMsINC code: MMs02082392
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCCCc2ccccc2)cc1
InChI:   InChI=1/C21H25N3O4S/c25-20(22-14-6-9-17-7-2-1-3-8-17)21(26)23-18-10-12-19(13-11-18)24-15-4-5-16-29(24,27)28/h1-3,7-8,10-13H,4-6,9,14-16H2,(H,22,25)(H,23,26)

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)=100.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.25662  SlogP: 2.30407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262905  Sterimol/B1: 2.64544  Sterimol/B2: 3.62104  Sterimol/B3: 3.98134
  Sterimol/B4: 6.85063  Sterimol/L: 22.2823 
 
 Surface and Volume Properties
  Accessible surface: 706.063  Positive charged surface: 431.005  Negative charged surface: 275.058  Volume: 380.875
  Hydrophobic surface: 551.495  Hydrophilic surface: 154.568
 
 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: no related molecules available.