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


ASINEX-ZINC04133642

 MMsINC code: MMs00309334
Type: Neutral
Formula: C23H34N4O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN(CC)CC)NCC1OCCC1
InChI:   InChI=1/C23H34N4O2S/c1-4-26(5-2)10-11-27(23(30)24-15-20-7-6-12-29-20)16-19-14-18-13-17(3)8-9-21(18)25-22(19)28/h8-9,13-14,20H,4-7,10-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/t20-/m0/s1

Download   format file 
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)=82.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.617 g/mol  logS: -5.30741  SlogP: 3.02782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959107  Sterimol/B1: 2.12344  Sterimol/B2: 3.12963  Sterimol/B3: 5.84682
  Sterimol/B4: 11.7203  Sterimol/L: 17.0811 
 
 Surface and Volume Properties
  Accessible surface: 752.865  Positive charged surface: 534.294  Negative charged surface: 218.572  Volume: 433.75
  Hydrophobic surface: 593.79  Hydrophilic surface: 159.075
 
 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


MMs00309335
ASINEX-ZINC04133642