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


OTAVA-ZINC01176616

 MMsINC code: MMs02559296
Type: Neutral
Formula: C22H24Cl2N2O4S
SMILES:   Clc1cccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2cccc(Cl)c2C)c1C
InChI:   InChI=1/C22H24Cl2N2O4S/c1-13-17(23)5-3-7-19(13)25-21(27)9-15-11-31(29,30)12-16(15)10-22(28)26-20-8-4-6-18(24)14(20)2/h3-8,15-16H,9-12H2,1-2H3,(H,25,27)(H,26,28)/t15-,16-/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)=113.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.416 g/mol  logS: -5.54943  SlogP: 4.62844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367255  Sterimol/B1: 2.61056  Sterimol/B2: 2.6489  Sterimol/B3: 4.49402
  Sterimol/B4: 10.0288  Sterimol/L: 20.2062 
 
 Surface and Volume Properties
  Accessible surface: 731.111  Positive charged surface: 356.14  Negative charged surface: 374.971  Volume: 418.25
  Hydrophobic surface: 601.076  Hydrophilic surface: 130.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.