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


CHEMDIV-ZINC06783251

 MMsINC code: MMs01022801
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1ncccc1
InChI:   InChI=1/C23H23N3O2S/c1-15(2)14-26-21(18-10-7-13-29-18)20(16-8-3-4-9-17(16)23(26)28)22(27)25-19-11-5-6-12-24-19/h3-13,15,20-21H,14H2,1-2H3,(H,24,25,27)/t20-,21-/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)=132.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.83832  SlogP: 4.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24768  Sterimol/B1: 3.86585  Sterimol/B2: 4.11921  Sterimol/B3: 5.4583
  Sterimol/B4: 8.92422  Sterimol/L: 14.1442 
 
 Surface and Volume Properties
  Accessible surface: 624.169  Positive charged surface: 391.107  Negative charged surface: 233.063  Volume: 384.25
  Hydrophobic surface: 534.985  Hydrophilic surface: 89.184
 
 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: no related molecules available.