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


CHEMDIV-ZINC06841345

 MMsINC code: MMs01046015
Type: Neutral
Formula: C20H29N5O2S
SMILES:   s1c2N=C3N(CCC3)C(=O)c2c(C)c1C(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C20H29N5O2S/c1-3-23-10-12-24(13-11-23)8-5-7-21-18(26)17-14(2)16-19(28-17)22-15-6-4-9-25(15)20(16)27/h3-13H2,1-2H3,(H,21,26)

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)=68.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.551 g/mol  logS: -3.21612  SlogP: 2.09352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169879  Sterimol/B1: 2.35881  Sterimol/B2: 2.71414  Sterimol/B3: 4.39059
  Sterimol/B4: 7.17617  Sterimol/L: 22.3597 
 
 Surface and Volume Properties
  Accessible surface: 700.905  Positive charged surface: 526.422  Negative charged surface: 174.482  Volume: 386.125
  Hydrophobic surface: 585.396  Hydrophilic surface: 115.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01046016
CHEMDIV-ZINC06841345