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


CHEMBRIDGE-ZINC02877659

 MMsINC code: MMs00732462
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(CC(=O)c1cc2CCCCc2cc1)c1nnc(n1N)COc1ccccc1
InChI:   InChI=1/C21H22N4O2S/c22-25-20(13-27-18-8-2-1-3-9-18)23-24-21(25)28-14-19(26)17-11-10-15-6-4-5-7-16(15)12-17/h1-3,8-12H,4-7,13-14,22H2

Download   format file 
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)=85.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -7.21204  SlogP: 3.69104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022617  Sterimol/B1: 3.38117  Sterimol/B2: 3.5784  Sterimol/B3: 3.66469
  Sterimol/B4: 5.17536  Sterimol/L: 23.3153 
 
 Surface and Volume Properties
  Accessible surface: 698.662  Positive charged surface: 418.845  Negative charged surface: 279.817  Volume: 373
  Hydrophobic surface: 517.508  Hydrophilic surface: 181.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.