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


CHEMDIV-ZINC05085426

 MMsINC code: MMs00988741
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-3-26-19-11-14-29-21(19)15-20(26)23(28)25-12-9-18(10-13-25)22(27)24-16(2)17-7-5-4-6-8-17/h4-8,11,14-16,18H,3,9-10,12-13H2,1-2H3,(H,24,27)/t16-/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)=86.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.28815  SlogP: 4.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600404  Sterimol/B1: 3.68124  Sterimol/B2: 4.05664  Sterimol/B3: 4.19986
  Sterimol/B4: 7.45275  Sterimol/L: 19.2455 
 
 Surface and Volume Properties
  Accessible surface: 696.04  Positive charged surface: 417.246  Negative charged surface: 278.795  Volume: 401
  Hydrophobic surface: 602.508  Hydrophilic surface: 93.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.