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


CHEMDIV-ZINC04939049

 MMsINC code: MMs00971685
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c-2c(cc1C(=O)NCC1N(CCC1)CC)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C21H25N3O2S/c1-3-23-11-7-8-14(23)13-22-20(25)18-12-16-19(27-18)15-9-5-6-10-17(15)24(4-2)21(16)26/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3,(H,22,25)/t14-/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)=67.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.05605  SlogP: 3.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362583  Sterimol/B1: 2.88892  Sterimol/B2: 3.08774  Sterimol/B3: 4.77959
  Sterimol/B4: 7.31121  Sterimol/L: 19.223 
 
 Surface and Volume Properties
  Accessible surface: 658.279  Positive charged surface: 418.866  Negative charged surface: 239.413  Volume: 368.75
  Hydrophobic surface: 536.592  Hydrophilic surface: 121.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00971686
CHEMDIV-ZINC04939049