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


CHEMDIV-ZINC06752375

 MMsINC code: MMs01015574
Type: Neutral
Formula: C18H20N4OS
SMILES:   S(C(CC)C(=O)NCCc1ccccc1)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C18H20N4OS/c1-2-16(17(23)20-11-8-13-6-4-3-5-7-13)24-18-21-14-9-10-19-12-15(14)22-18/h3-7,9-10,12,16H,2,8,11H2,1H3,(H,20,23)(H,21,22)/t16-/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)=59.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -4.7005  SlogP: 3.18747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600403  Sterimol/B1: 2.5583  Sterimol/B2: 2.91426  Sterimol/B3: 3.93326
  Sterimol/B4: 11.1882  Sterimol/L: 15.5801 
 
 Surface and Volume Properties
  Accessible surface: 627.812  Positive charged surface: 412.288  Negative charged surface: 215.524  Volume: 328.125
  Hydrophobic surface: 486.794  Hydrophilic surface: 141.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01015575
CHEMDIV-ZINC06752375