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


IFLAB-ZINC04078148

 MMsINC code: MMs02013581
Type: Neutral
Formula: C16H15N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H15N5O2S3/c1-9-5-10(2)7-11(6-9)13(23)19-15-20-21-16(26-15)25-8-12(22)18-14-17-3-4-24-14/h3-7H,8H2,1-2H3,(H,17,18,22)(H,19,20,23)

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)=72.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.527 g/mol  logS: -7.33186  SlogP: 3.59454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287325  Sterimol/B1: 2.23929  Sterimol/B2: 2.51229  Sterimol/B3: 2.5159
  Sterimol/B4: 7.25907  Sterimol/L: 22.3903 
 
 Surface and Volume Properties
  Accessible surface: 667.167  Positive charged surface: 347.283  Negative charged surface: 319.883  Volume: 345.5
  Hydrophobic surface: 464.542  Hydrophilic surface: 202.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.