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


COMGENEX-ZINC06357985

 MMsINC code: MMs01175968
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CCN(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C25H30N2O2S/c1-3-22(20-7-5-4-6-8-20)24(29)26-15-13-25(14-16-26)27(17-18-30-25)23(28)21-11-9-19(2)10-12-21/h4-12,22H,3,13-18H2,1-2H3/t22-/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)=261.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -6.26094  SlogP: 4.69652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100296  Sterimol/B1: 3.3576  Sterimol/B2: 4.82564  Sterimol/B3: 6.08558
  Sterimol/B4: 6.75276  Sterimol/L: 16.9713 
 
 Surface and Volume Properties
  Accessible surface: 671.186  Positive charged surface: 433.713  Negative charged surface: 237.472  Volume: 414.125
  Hydrophobic surface: 586.495  Hydrophilic surface: 84.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.