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


CHEMDIV-ZINC06752293

 MMsINC code: MMs01015451
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(Cc1ccc(OC)cc1)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C23H28N4O2S/c1-3-20(22(28)25-17-6-4-5-7-17)27-21-14-24-13-12-19(21)26-23(27)30-15-16-8-10-18(29-2)11-9-16/h8-14,17,20H,3-7,15H2,1-2H3,(H,25,28)/t20-/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)=72.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.53934  SlogP: 5.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146147  Sterimol/B1: 2.47212  Sterimol/B2: 5.97357  Sterimol/B3: 6.78465
  Sterimol/B4: 9.1629  Sterimol/L: 15.9586 
 
 Surface and Volume Properties
  Accessible surface: 736.266  Positive charged surface: 533.735  Negative charged surface: 202.531  Volume: 415.125
  Hydrophobic surface: 634.638  Hydrophilic surface: 101.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.