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


ASINEX-ZINC00880082

 MMsINC code: MMs00205505
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)NCC(C)C
InChI:   InChI=1/C21H29N3O3S/c1-14(2)11-22-21(28)24(13-18-5-4-8-27-18)12-16-9-15-10-17(26-3)6-7-19(15)23-20(16)25/h6-7,9-10,14,18H,4-5,8,11-13H2,1-3H3,(H,22,28)(H,23,25)/t18-/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)=80.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.06231  SlogP: 3.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157374  Sterimol/B1: 4.32624  Sterimol/B2: 4.45209  Sterimol/B3: 4.91665
  Sterimol/B4: 6.56755  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 664.576  Positive charged surface: 472.76  Negative charged surface: 191.817  Volume: 392.875
  Hydrophobic surface: 507.987  Hydrophilic surface: 156.589
 
 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.