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


PUBCHEM-ZINC05593490

 MMsINC code: MMs03317325
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(CC(O)Cn1c2N=C(NC(=O)c2nc1)Nc1ccccc1)CCO
InChI:   InChI=1/C16H19N5O3S/c22-6-7-25-9-12(23)8-21-10-17-13-14(21)19-16(20-15(13)24)18-11-4-2-1-3-5-11/h1-5,10,12,22-23H,6-9H2,(H2,18,19,20,24)/t12-/m1/s1

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)=70.2759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -3.40574  SlogP: 1.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084839  Sterimol/B1: 2.7688  Sterimol/B2: 3.00072  Sterimol/B3: 4.23059
  Sterimol/B4: 10.124  Sterimol/L: 16.0895 
 
 Surface and Volume Properties
  Accessible surface: 607.846  Positive charged surface: 403.552  Negative charged surface: 204.294  Volume: 326.125
  Hydrophobic surface: 363.528  Hydrophilic surface: 244.318
 
 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.