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


ENAMINE-ZINC04601354

 MMsINC code: MMs01550340
Type: Neutral
Formula: C16H16ClN5OS2
SMILES:   Clc1ccc(cc1)C(NC(=O)CSc1nnc(n1N)-c1sccc1)C
InChI:   InChI=1/C16H16ClN5OS2/c1-10(11-4-6-12(17)7-5-11)19-14(23)9-25-16-21-20-15(22(16)18)13-3-2-8-24-13/h2-8,10H,9,18H2,1H3,(H,19,23)/t10-/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)=67.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.923 g/mol  logS: -6.89663  SlogP: 3.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284034  Sterimol/B1: 2.26196  Sterimol/B2: 2.37099  Sterimol/B3: 5.01826
  Sterimol/B4: 6.68307  Sterimol/L: 21.3394 
 
 Surface and Volume Properties
  Accessible surface: 647.105  Positive charged surface: 305.175  Negative charged surface: 341.93  Volume: 337.75
  Hydrophobic surface: 463.059  Hydrophilic surface: 184.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.