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


PUBCHEM-ZINC01462165

 MMsINC code: MMs02809229
Type: Neutral
Formula: C18H15BrN2O4S
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=C(/C(=O)NC1CCS(=O)(=O)C1)\C#N
InChI:   InChI=1/C18H15BrN2O4S/c19-14-3-1-2-12(8-14)17-5-4-16(25-17)9-13(10-20)18(22)21-15-6-7-26(23,24)11-15/h1-5,8-9,15H,6-7,11H2,(H,21,22)/b13-9-/t15-/m1/s1

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)=61.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.298 g/mol  logS: -6.12271  SlogP: 2.91938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100631  Sterimol/B1: 2.31157  Sterimol/B2: 2.83039  Sterimol/B3: 5.29508
  Sterimol/B4: 8.87883  Sterimol/L: 16.2219 
 
 Surface and Volume Properties
  Accessible surface: 631.628  Positive charged surface: 277.052  Negative charged surface: 354.575  Volume: 344.5
  Hydrophobic surface: 465.153  Hydrophilic surface: 166.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.