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


IFLAB-ZINC04553905

 MMsINC code: MMs02058934
Type: Neutral
Formula: C20H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCCC(C)C)c1ccccc1
InChI:   InChI=1/C20H31N3O4S/c1-16(2)11-13-21-19(24)20(25)22-14-12-17-8-6-7-15-23(17)28(26,27)18-9-4-3-5-10-18/h3-5,9-10,16-17H,6-8,11-15H2,1-2H3,(H,21,24)(H,22,25)/t17-/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)=82.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -4.15892  SlogP: 1.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372064  Sterimol/B1: 2.57522  Sterimol/B2: 4.70917  Sterimol/B3: 5.54562
  Sterimol/B4: 7.16552  Sterimol/L: 19.5486 
 
 Surface and Volume Properties
  Accessible surface: 706.304  Positive charged surface: 466.609  Negative charged surface: 239.695  Volume: 392
  Hydrophobic surface: 516.521  Hydrophilic surface: 189.783
 
 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.