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


CHEMBRIDGE-ZINC01218080

 MMsINC code: MMs00689792
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N(CCC(=O)Nc2ccc(O)cc2)C1=S
InChI:   InChI=1/C21H20N2O3S2/c1-2-14-3-5-15(6-4-14)13-18-20(26)23(21(27)28-18)12-11-19(25)22-16-7-9-17(24)10-8-16/h3-10,13,24H,2,11-12H2,1H3,(H,22,25)/b18-13-

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)=90.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.74349  SlogP: 4.18457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02377  Sterimol/B1: 2.68212  Sterimol/B2: 4.16419  Sterimol/B3: 4.24681
  Sterimol/B4: 5.62971  Sterimol/L: 23.6485 
 
 Surface and Volume Properties
  Accessible surface: 700.68  Positive charged surface: 378.258  Negative charged surface: 322.422  Volume: 376.25
  Hydrophobic surface: 453.594  Hydrophilic surface: 247.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.