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


MAYBRIDGE-ZINC01042167

 MMsINC code: MMs02154480
Type: Neutral
Formula: C18H26ClNO2S
SMILES:   Clc1cc(C)c(S(=O)(=O)NC2C(C3CC2(CC3)C)(C)C)cc1C
InChI:   InChI=1/C18H26ClNO2S/c1-11-9-15(12(2)8-14(11)19)23(21,22)20-16-17(3,4)13-6-7-18(16,5)10-13/h8-9,13,16,20H,6-7,10H2,1-5H3/t13-,16-,18+/m0/s1

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)=94.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.93 g/mol  logS: -4.45427  SlogP: 4.44994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246793  Sterimol/B1: 2.35252  Sterimol/B2: 3.8163  Sterimol/B3: 5.51595
  Sterimol/B4: 6.92321  Sterimol/L: 13.4989 
 
 Surface and Volume Properties
  Accessible surface: 537.047  Positive charged surface: 305.911  Negative charged surface: 231.135  Volume: 334.375
  Hydrophobic surface: 445.419  Hydrophilic surface: 91.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.