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


CHEMDIV-ZINC06783225

 MMsINC code: MMs01022784
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C23H23N3O3S/c1-15-9-10-19(24-14-15)25-22(27)20-16-6-3-4-7-17(16)23(28)26(11-12-29-2)21(20)18-8-5-13-30-18/h3-10,13-14,20-21H,11-12H2,1-2H3,(H,24,25,27)/t20-,21+/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)=95.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.41068  SlogP: 4.11282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137396  Sterimol/B1: 3.28039  Sterimol/B2: 4.67384  Sterimol/B3: 4.93152
  Sterimol/B4: 8.38797  Sterimol/L: 16.6874 
 
 Surface and Volume Properties
  Accessible surface: 660.04  Positive charged surface: 449.048  Negative charged surface: 210.992  Volume: 396.5
  Hydrophobic surface: 599.189  Hydrophilic surface: 60.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.