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


CHEMDIV-ZINC04563366

 MMsINC code: MMs00937316
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2N=CN(C)C(=O)c2c(C)c1C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4O2S/c1-14-17-20(22-13-24(2)21(17)27)28-18(14)19(26)23-16-8-10-25(11-9-16)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,23,26)

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)=52.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.62444  SlogP: 3.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598189  Sterimol/B1: 2.31397  Sterimol/B2: 3.90506  Sterimol/B3: 5.63221
  Sterimol/B4: 6.24254  Sterimol/L: 20.1772 
 
 Surface and Volume Properties
  Accessible surface: 668.516  Positive charged surface: 451.737  Negative charged surface: 216.779  Volume: 376
  Hydrophobic surface: 561.941  Hydrophilic surface: 106.575
 
 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


MMs00937317
CHEMDIV-ZINC04563366