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


PUBCHEM-ZINC03608028

 MMsINC code: MMs03020785
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S1c2c(cc(OC)cc2)C(N2CCN(CC2)CCCO)Cc2c1cccc2
InChI:   InChI=1/C22H28N2O2S/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3/t20-/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)=127.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -4.3818  SlogP: 3.53907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097677  Sterimol/B1: 2.25563  Sterimol/B2: 3.06119  Sterimol/B3: 5.10365
  Sterimol/B4: 11.7776  Sterimol/L: 17.327 
 
 Surface and Volume Properties
  Accessible surface: 652.645  Positive charged surface: 473.048  Negative charged surface: 179.597  Volume: 378.125
  Hydrophobic surface: 557.567  Hydrophilic surface: 95.078
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03020786
PUBCHEM-ZINC03608028