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


PUBCHEM-ZINC00964254

 MMsINC code: MMs02745604
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N2O2S/c1-18-12-14-20(15-13-18)24(29)27-22(17-30-25(27)21-10-6-3-7-11-21)23(28)26-16-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21-22,25H,3,6-7,10-11,16-17H2,1H3,(H,26,28)/t22-,25-/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)=173.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -7.03523  SlogP: 5.04182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109927  Sterimol/B1: 2.55002  Sterimol/B2: 4.07623  Sterimol/B3: 5.00508
  Sterimol/B4: 8.39195  Sterimol/L: 18.0219 
 
 Surface and Volume Properties
  Accessible surface: 687.227  Positive charged surface: 443.679  Negative charged surface: 243.549  Volume: 412.75
  Hydrophobic surface: 600.468  Hydrophilic surface: 86.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.