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


ASINEX-ZINC00895626

 MMsINC code: MMs00211178
Type: Neutral
Formula: C23H31N3O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC1OCCC1)NCC1OCCC1
InChI:   InChI=1/C23H31N3O5S/c1-28-20-10-15-9-16(22(27)25-19(15)11-21(20)29-2)13-26(14-18-6-4-8-31-18)23(32)24-12-17-5-3-7-30-17/h9-11,17-18H,3-8,12-14H2,1-2H3,(H,24,32)(H,25,27)/t17-,18-/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)=112.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.583 g/mol  logS: -5.07696  SlogP: 2.5738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127754  Sterimol/B1: 2.81789  Sterimol/B2: 4.18462  Sterimol/B3: 6.52519
  Sterimol/B4: 9.90699  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 765.99  Positive charged surface: 603.542  Negative charged surface: 162.448  Volume: 435.125
  Hydrophobic surface: 632.785  Hydrophilic surface: 133.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.