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


PUBCHEM-ZINC06908810

 MMsINC code: MMs03899097
Type: Neutral
Formula: C20H19N5O2S
SMILES:   S\1CC(O)(N(/C/1=N/c1nc[nH]c1C(=O)N)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H19N5O2S/c1-13-7-9-14(10-8-13)20(27)11-28-19(25(20)15-5-3-2-4-6-15)24-18-16(17(21)26)22-12-23-18/h2-10,12,27H,11H2,1H3,(H2,21,26)(H,22,23)/b24-19+/t20-/m1/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)=138.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.471 g/mol  logS: -6.01205  SlogP: 3.21472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258237  Sterimol/B1: 2.39988  Sterimol/B2: 4.37368  Sterimol/B3: 5.37401
  Sterimol/B4: 7.85407  Sterimol/L: 13.1502 
 
 Surface and Volume Properties
  Accessible surface: 559.193  Positive charged surface: 345.682  Negative charged surface: 213.512  Volume: 348.875
  Hydrophobic surface: 354.293  Hydrophilic surface: 204.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.