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


COMGENEX-ZINC06740764

 MMsINC code: MMs01199602
Type: Neutral
Formula: C21H30FN3O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCN(C)C
InChI:   InChI=1/C21H30FN3O2S/c1-24(2)13-12-23-19(26)18-14-28-21(16-6-4-3-5-7-16)25(18)20(27)15-8-10-17(22)11-9-15/h8-11,16,18,21H,3-7,12-14H2,1-2H3,(H,23,26)/t18-,21+/m1/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)=177.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -4.98628  SlogP: 2.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139716  Sterimol/B1: 2.88945  Sterimol/B2: 3.21399  Sterimol/B3: 6.06197
  Sterimol/B4: 10.3233  Sterimol/L: 15.8449 
 
 Surface and Volume Properties
  Accessible surface: 657.359  Positive charged surface: 481.537  Negative charged surface: 175.822  Volume: 387.5
  Hydrophobic surface: 589.277  Hydrophilic surface: 68.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01199603
COMGENEX-ZINC06740764