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


ENAMINE-ZINC03268592

 MMsINC code: MMs01341099
Type: Neutral
Formula: C18H15N5O2S
SMILES:   S=C(Nc1n(ncc1C(=O)N)-c1ccccc1)NC(=O)c1ccccc1
InChI:   InChI=1/C18H15N5O2S/c19-15(24)14-11-20-23(13-9-5-2-6-10-13)16(14)21-18(26)22-17(25)12-7-3-1-4-8-12/h1-11H,(H2,19,24)(H2,21,22,25,26)

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)=143.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.417 g/mol  logS: -5.53565  SlogP: 2.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902655  Sterimol/B1: 3.47326  Sterimol/B2: 4.40059  Sterimol/B3: 5.39984
  Sterimol/B4: 7.40646  Sterimol/L: 15.8027 
 
 Surface and Volume Properties
  Accessible surface: 588.993  Positive charged surface: 325.947  Negative charged surface: 263.047  Volume: 328
  Hydrophobic surface: 393.577  Hydrophilic surface: 195.416
 
 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.