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


PUBCHEM-ZINC00983243

 MMsINC code: MMs02749066
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C19H25N3O3S/c1-15(2)13-22-26(24,25)18-6-3-16(4-7-18)5-8-19(23)21-14-17-9-11-20-12-10-17/h3-4,6-7,9-12,15,22H,5,8,13-14H2,1-2H3,(H,21,23)

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)=22.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -2.55289  SlogP: 2.53127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433779  Sterimol/B1: 2.19402  Sterimol/B2: 4.01324  Sterimol/B3: 4.93136
  Sterimol/B4: 6.0221  Sterimol/L: 21.0295 
 
 Surface and Volume Properties
  Accessible surface: 684.866  Positive charged surface: 450.682  Negative charged surface: 234.184  Volume: 362.375
  Hydrophobic surface: 498.122  Hydrophilic surface: 186.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.