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


PUBCHEM-ZINC06756684

 MMsINC code: MMs03852506
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1cccc1C(=O)NC(C(=O)Nc1ccc(N2CCOCC2)cc1)CO
InChI:   InChI=1/C18H21N3O4S/c22-12-15(20-18(24)16-2-1-11-26-16)17(23)19-13-3-5-14(6-4-13)21-7-9-25-10-8-21/h1-6,11,15,22H,7-10,12H2,(H,19,23)(H,20,24)/t15-/m1/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)=151.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.35046  SlogP: 1.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265998  Sterimol/B1: 3.00005  Sterimol/B2: 3.0459  Sterimol/B3: 3.79297
  Sterimol/B4: 6.93198  Sterimol/L: 19.7403 
 
 Surface and Volume Properties
  Accessible surface: 637.349  Positive charged surface: 405.792  Negative charged surface: 231.556  Volume: 340.75
  Hydrophobic surface: 497.975  Hydrophilic surface: 139.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.