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


CHEMDIV-ZINC05066938

 MMsINC code: MMs00986400
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1ccccc1C)c1c2ncccc2ccc1
InChI:   InChI=1/C21H21N3O3S/c1-15-7-2-3-10-17(15)23-21(25)18-11-6-14-24(18)28(26,27)19-12-4-8-16-9-5-13-22-20(16)19/h2-5,7-10,12-13,18H,6,11,14H2,1H3,(H,23,25)/t18-/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)=101.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.59626  SlogP: 3.33502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090151  Sterimol/B1: 2.2064  Sterimol/B2: 3.62793  Sterimol/B3: 5.79841
  Sterimol/B4: 7.96395  Sterimol/L: 17.0241 
 
 Surface and Volume Properties
  Accessible surface: 618.437  Positive charged surface: 366.81  Negative charged surface: 246.221  Volume: 362.75
  Hydrophobic surface: 552.425  Hydrophilic surface: 66.012
 
 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: no related molecules available.