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


IFLAB-ZINC04569664

 MMsINC code: MMs02059907
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H31N3O4S/c1-15-10-11-16(2)19(13-15)29(27,28)24-12-6-9-18(24)14-22-20(25)21(26)23-17-7-4-3-5-8-17/h10-11,13,17-18H,3-9,12,14H2,1-2H3,(H,22,25)(H,23,26)/t18-/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)=79.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -4.30149  SlogP: 2.02164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683744  Sterimol/B1: 2.48276  Sterimol/B2: 3.75418  Sterimol/B3: 4.62765
  Sterimol/B4: 10.1296  Sterimol/L: 18.212 
 
 Surface and Volume Properties
  Accessible surface: 689.822  Positive charged surface: 466.349  Negative charged surface: 223.473  Volume: 399.125
  Hydrophobic surface: 555.645  Hydrophilic surface: 134.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.