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


CHEMDIV-ZINC06752268

 MMsINC code: MMs01015426
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(Cc1cc(OC)ccc1)c1nc2c(n1CC(=O)NCC1OCCC1)cncc2
InChI:   InChI=1/C21H24N4O3S/c1-27-16-5-2-4-15(10-16)14-29-21-24-18-7-8-22-12-19(18)25(21)13-20(26)23-11-17-6-3-9-28-17/h2,4-5,7-8,10,12,17H,3,6,9,11,13-14H2,1H3,(H,23,26)/t17-/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)=68.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.74946  SlogP: 3.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700588  Sterimol/B1: 2.165  Sterimol/B2: 2.33716  Sterimol/B3: 5.27058
  Sterimol/B4: 13.1393  Sterimol/L: 16.8833 
 
 Surface and Volume Properties
  Accessible surface: 726.487  Positive charged surface: 537.34  Negative charged surface: 189.148  Volume: 389
  Hydrophobic surface: 603.122  Hydrophilic surface: 123.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.