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


CHEMDIV-ZINC05249003

 MMsINC code: MMs00995589
Type: Neutral
Formula: C17H18N4OS
SMILES:   S(CC(=O)Nc1c(cc(cc1C)C)C)c1[nH]c2cccnc2n1
InChI:   InChI=1/C17H18N4OS/c1-10-7-11(2)15(12(3)8-10)20-14(22)9-23-17-19-13-5-4-6-18-16(13)21-17/h4-8H,9H2,1-3H3,(H,20,22)(H,18,19,21)

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)=80.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -6.19793  SlogP: 3.61396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279487  Sterimol/B1: 2.75012  Sterimol/B2: 3.53501  Sterimol/B3: 3.96024
  Sterimol/B4: 5.24094  Sterimol/L: 19.479 
 
 Surface and Volume Properties
  Accessible surface: 586.083  Positive charged surface: 366.372  Negative charged surface: 219.711  Volume: 309.875
  Hydrophobic surface: 447.58  Hydrophilic surface: 138.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.