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


ENAMINE-ZINC03352189

 MMsINC code: MMs01390305
Type: Neutral
Formula: C16H17BrN2O4S
SMILES:   Brc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C16H17BrN2O4S/c17-13-3-5-14(6-4-13)23-11-16(20)19-10-9-12-1-7-15(8-2-12)24(18,21)22/h1-8H,9-11H2,(H,19,20)(H2,18,21,22)

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)=44.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.292 g/mol  logS: -4.7542  SlogP: 1.83417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264649  Sterimol/B1: 2.43551  Sterimol/B2: 3.22772  Sterimol/B3: 4.46896
  Sterimol/B4: 4.81841  Sterimol/L: 22.5961 
 
 Surface and Volume Properties
  Accessible surface: 638.952  Positive charged surface: 313.083  Negative charged surface: 325.868  Volume: 330.5
  Hydrophobic surface: 447.489  Hydrophilic surface: 191.463
 
 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


MMs01390306
ENAMINE-ZINC03352189