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


CHEMDIV-ZINC03021679

 MMsINC code: MMs00902957
Type: Neutral
Formula: C30H29ClN2O3S2
SMILES:   Clc1cc(Sc2ccc(S(=O)(=O)N(CC)c3cc(ccc3)C)cc2C(=O)NCCc2ccccc2)
ccc1
InChI:   InChI=1/C30H29ClN2O3S2/c1-3-33(25-13-7-9-22(2)19-25)38(35,36)27-15-16-29(37-26-14-8-12-24(31)20-26)28(21-27)30(34)32-18-17-23-10-5-4-6-11-23/h4-16,19-21H,3,17-18H2,1-2H3,(H,32,34)

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)=121.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.158 g/mol  logS: -9.47848  SlogP: 6.98729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626415  Sterimol/B1: 3.57575  Sterimol/B2: 4.06058  Sterimol/B3: 5.70089
  Sterimol/B4: 11.5357  Sterimol/L: 21.0413 
 
 Surface and Volume Properties
  Accessible surface: 876.866  Positive charged surface: 451.949  Negative charged surface: 424.917  Volume: 521.125
  Hydrophobic surface: 750.84  Hydrophilic surface: 126.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.