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


ASINEX-ZINC00880079

 MMsINC code: MMs00205503
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)NCC
InChI:   InChI=1/C19H25N3O3S/c1-3-20-19(26)22(12-16-5-4-8-25-16)11-14-9-13-10-15(24-2)6-7-17(13)21-18(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,26)(H,21,23)/t16-/m0/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)=88.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.65877  SlogP: 2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946522  Sterimol/B1: 2.39785  Sterimol/B2: 2.4092  Sterimol/B3: 5.79576
  Sterimol/B4: 9.07073  Sterimol/L: 16.3929 
 
 Surface and Volume Properties
  Accessible surface: 642.724  Positive charged surface: 475.147  Negative charged surface: 167.577  Volume: 358.5
  Hydrophobic surface: 505.77  Hydrophilic surface: 136.954
 
 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.