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


ENAMINE-ZINC03257695

 MMsINC code: MMs01334614
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC=C2C(=O)CC(CC2=O)(C)C)cc1
InChI:   InChI=1/C18H19N3O4S2/c1-18(2)9-15(22)14(16(23)10-18)11-20-12-3-5-13(6-4-12)27(24,25)21-17-19-7-8-26-17/h3-8,11,20H,9-10H2,1-2H3,(H,19,21)

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)=75.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.4043  SlogP: 3.1979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550824  Sterimol/B1: 3.27152  Sterimol/B2: 4.17901  Sterimol/B3: 4.28108
  Sterimol/B4: 6.12436  Sterimol/L: 16.7791 
 
 Surface and Volume Properties
  Accessible surface: 623.732  Positive charged surface: 329.755  Negative charged surface: 293.977  Volume: 345.375
  Hydrophobic surface: 406.246  Hydrophilic surface: 217.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.