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


ENAMINE-ZINC02623812

 MMsINC code: MMs01257222
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2nc1C
InChI:   InChI=1/C17H17N3O3S2/c1-11-18-15-9-6-13(10-16(15)24-11)19-17(21)12-4-7-14(8-5-12)25(22,23)20(2)3/h4-10H,1-3H3,(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)=69.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -3.94583  SlogP: 3.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316151  Sterimol/B1: 2.76767  Sterimol/B2: 3.45617  Sterimol/B3: 4.28059
  Sterimol/B4: 5.5718  Sterimol/L: 19.4744 
 
 Surface and Volume Properties
  Accessible surface: 612.918  Positive charged surface: 357.186  Negative charged surface: 255.733  Volume: 330.25
  Hydrophobic surface: 496.666  Hydrophilic surface: 116.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.