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


NANOSIN-ZINC04421181

 MMsINC code: MMs02206668
Type: Neutral
Formula: C31H28ClFN4O2S
SMILES:   Clc1cc(S(=O)(=O)N(c2c3c(ncc2)cc2c(c3)cccc2)c2ccc(N3CCN(CC3)C
C)cc2)ccc1F
InChI:   InChI=1/C31H28ClFN4O2S/c1-2-35-15-17-36(18-16-35)24-7-9-25(10-8-24)37(40(38,39)26-11-12-29(33)28(32)21-26)31-13-14-34-30-20-23-6-4-3-5-22(23)19-27(30)31/h3-14,19-21H,2,15-18H2,1H3

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)=235.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 575.108 g/mol  logS: -8.7432  SlogP: 6.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122534  Sterimol/B1: 5.33655  Sterimol/B2: 5.70354  Sterimol/B3: 6.32065
  Sterimol/B4: 6.82256  Sterimol/L: 19.8211 
 
 Surface and Volume Properties
  Accessible surface: 789.247  Positive charged surface: 454.468  Negative charged surface: 325.483  Volume: 516.125
  Hydrophobic surface: 682.369  Hydrophilic surface: 106.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02206669
NANOSIN-ZINC04421181