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


OTAVA-ZINC03077271

 MMsINC code: MMs02581928
Type: Neutral
Formula: C19H18ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2c(cc(cc2C)C)C)c2c(cccc2)c1O
InChI:   InChI=1/C19H18ClNO3S/c1-11-8-12(2)19(13(3)9-11)25(23,24)21-17-10-16(20)18(22)15-7-5-4-6-14(15)17/h4-10,21-22H,1-3H3

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)=115.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -6.0918  SlogP: 4.92486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329707  Sterimol/B1: 2.32158  Sterimol/B2: 5.17683  Sterimol/B3: 6.07895
  Sterimol/B4: 7.80879  Sterimol/L: 12.6476 
 
 Surface and Volume Properties
  Accessible surface: 558.316  Positive charged surface: 277.571  Negative charged surface: 271.191  Volume: 331.625
  Hydrophobic surface: 460.303  Hydrophilic surface: 98.013
 
 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.