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


CHEMDIV-ZINC06748643

 MMsINC code: MMs01011000
Type: Neutral
Formula: C21H22N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCCN(C)C
InChI:   InChI=1/C21H22N4OS/c1-14-4-6-15(7-5-14)17-13-25-18-9-8-16(12-19(18)27-21(25)23-17)20(26)22-10-11-24(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)

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)=97.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -5.82588  SlogP: 3.60372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076997  Sterimol/B1: 2.7589  Sterimol/B2: 3.04687  Sterimol/B3: 3.19825
  Sterimol/B4: 7.23208  Sterimol/L: 22.8422 
 
 Surface and Volume Properties
  Accessible surface: 679.198  Positive charged surface: 423.251  Negative charged surface: 255.947  Volume: 368.125
  Hydrophobic surface: 588.692  Hydrophilic surface: 90.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01011001
CHEMDIV-ZINC06748643