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


CHEMSTAR-ZINC01255990

 MMsINC code: MMs01078079
Type: Neutral
Formula: C25H27N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1
InChI:   InChI=1/C25H27N3O3S/c1-18(2)31-22-11-5-19(6-12-22)24(29)26-20-7-9-21(10-8-20)27-13-15-28(16-14-27)25(30)23-4-3-17-32-23/h3-12,17-18H,13-16H2,1-2H3,(H,26,29)

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)=193.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -5.77707  SlogP: 4.75  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348512  Sterimol/B1: 2.69195  Sterimol/B2: 4.02921  Sterimol/B3: 5.52847
  Sterimol/B4: 5.72529  Sterimol/L: 24.3317 
 
 Surface and Volume Properties
  Accessible surface: 758.164  Positive charged surface: 455.114  Negative charged surface: 303.05  Volume: 429
  Hydrophobic surface: 628.319  Hydrophilic surface: 129.845
 
 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: 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.