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


NCID-ZINC01731240

 MMsINC code: MMs02354157
Type: Neutral
Formula: C12H15ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NC(=O)NCC=C(C)C)cc1
InChI:   InChI=1/C12H15ClN2O3S/c1-9(2)7-8-14-12(16)15-19(17,18)11-5-3-10(13)4-6-11/h3-7H,8H2,1-2H3,(H2,14,15,16)

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)=-27.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.782 g/mol  logS: -3.5426  SlogP: 2.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931774  Sterimol/B1: 3.29882  Sterimol/B2: 3.8734  Sterimol/B3: 3.95581
  Sterimol/B4: 6.57581  Sterimol/L: 14.6215 
 
 Surface and Volume Properties
  Accessible surface: 530.674  Positive charged surface: 268.331  Negative charged surface: 262.342  Volume: 262
  Hydrophobic surface: 388.265  Hydrophilic surface: 142.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.