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


OTAVA-ZINC05371480

 MMsINC code: MMs02592829
Type: Neutral
Formula: C18H16ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(C(C)(C)C)C/1=O
InChI:   InChI=1/C18H16ClNO2S2/c1-18(2,3)20-16(21)15(24-17(20)23)10-11-8-9-14(22-11)12-6-4-5-7-13(12)19/h4-10H,1-3H3/b15-10+

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)=132.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.916 g/mol  logS: -8.10062  SlogP: 5.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739608  Sterimol/B1: 3.34607  Sterimol/B2: 3.462  Sterimol/B3: 3.85913
  Sterimol/B4: 7.44496  Sterimol/L: 15.0935 
 
 Surface and Volume Properties
  Accessible surface: 563.854  Positive charged surface: 261.612  Negative charged surface: 302.242  Volume: 331.5
  Hydrophobic surface: 413.036  Hydrophilic surface: 150.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.