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


IFLAB-ZINC04569402

 MMsINC code: MMs02059759
Type: Neutral
Formula: C19H30N4O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCCN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N4O5S/c1-22(2)12-5-11-20-18(24)19(25)21-14-15-6-4-13-23(15)29(26,27)17-9-7-16(28-3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,24)(H,21,25)/t15-/m0/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)=74.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.538 g/mol  logS: -2.346  SlogP: 0.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344872  Sterimol/B1: 3.77375  Sterimol/B2: 4.10129  Sterimol/B3: 6.20831
  Sterimol/B4: 7.63146  Sterimol/L: 19.2734 
 
 Surface and Volume Properties
  Accessible surface: 727.888  Positive charged surface: 551.149  Negative charged surface: 176.739  Volume: 399.375
  Hydrophobic surface: 565.924  Hydrophilic surface: 161.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059760
IFLAB-ZINC04569402