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


LOPAC-ZINC00402771

 MMsINC code: MMs02125389
Type: Neutral
Formula: C15H17ClN2O2S
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)N1CCCNCC1)ccc2
InChI:   InChI=1/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2

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)=68.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.832 g/mol  logS: -4.02816  SlogP: 2.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964477  Sterimol/B1: 2.53332  Sterimol/B2: 3.59904  Sterimol/B3: 4.10765
  Sterimol/B4: 7.09039  Sterimol/L: 15.2663 
 
 Surface and Volume Properties
  Accessible surface: 504.751  Positive charged surface: 290.826  Negative charged surface: 204.401  Volume: 282.125
  Hydrophobic surface: 436.353  Hydrophilic surface: 68.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02125390
LOPAC-ZINC00402771