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


PUBCHEM-ZINC04537980

 MMsINC code: MMs03131238
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(C(C(=O)NCc1ccc(OC)cc1)C)c1nnc(n1N)-c1occc1
InChI:   InChI=1/C17H19N5O3S/c1-11(16(23)19-10-12-5-7-13(24-2)8-6-12)26-17-21-20-15(22(17)18)14-4-3-9-25-14/h3-9,11H,10,18H2,1-2H3,(H,19,23)/t11-/m0/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)=73.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -6.15762  SlogP: 2.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373486  Sterimol/B1: 2.12429  Sterimol/B2: 3.42871  Sterimol/B3: 5.23309
  Sterimol/B4: 5.56013  Sterimol/L: 21.6127 
 
 Surface and Volume Properties
  Accessible surface: 654.327  Positive charged surface: 395.124  Negative charged surface: 259.203  Volume: 340.25
  Hydrophobic surface: 454.786  Hydrophilic surface: 199.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.