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


IFLAB-ZINC04554165

 MMsINC code: MMs02059018
Type: Neutral
Formula: C20H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C20H31N3O4S/c1-15(2)14-22-20(25)19(24)21-12-11-17-6-4-5-13-23(17)28(26,27)18-9-7-16(3)8-10-18/h7-10,15,17H,4-6,11-14H2,1-3H3,(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)=84.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -3.80417  SlogP: 1.81672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682626  Sterimol/B1: 2.33171  Sterimol/B2: 3.07801  Sterimol/B3: 5.66177
  Sterimol/B4: 10.145  Sterimol/L: 18.2572 
 
 Surface and Volume Properties
  Accessible surface: 695.451  Positive charged surface: 460.358  Negative charged surface: 235.093  Volume: 391
  Hydrophobic surface: 508.437  Hydrophilic surface: 187.014
 
 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.