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


CHEMDIV-ZINC02500199

 MMsINC code: MMs00882360
Type: Neutral
Formula: C18H27ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)NC(CC)C)cc1
InChI:   InChI=1/C18H27ClN2O3S/c1-3-13(2)21-18(22)15-6-4-14(5-7-15)12-20-25(23,24)17-10-8-16(19)9-11-17/h8-11,13-15,20H,3-7,12H2,1-2H3,(H,21,22)/t13-,14-,15-/m0/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)=15.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.944 g/mol  logS: -3.77464  SlogP: 3.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407119  Sterimol/B1: 2.70938  Sterimol/B2: 2.96251  Sterimol/B3: 4.71775
  Sterimol/B4: 6.41623  Sterimol/L: 20.0016 
 
 Surface and Volume Properties
  Accessible surface: 656.048  Positive charged surface: 381.523  Negative charged surface: 274.525  Volume: 362
  Hydrophobic surface: 507.088  Hydrophilic surface: 148.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.