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


ENAMINE-ZINC01895984

 MMsINC code: MMs01245412
Type: Neutral
Formula: C21H18N4O2S3
SMILES:   s1c(cc(C(=O)N)c1NC(=O)CSc1ncnc2sc(C)c(c12)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O2S3/c1-11-12(2)29-21-17(11)20(23-10-24-21)28-9-16(26)25-19-14(18(22)27)8-15(30-19)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H2,22,27)(H,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)=99.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.599 g/mol  logS: -8.96793  SlogP: 4.86634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00347547  Sterimol/B1: 2.51213  Sterimol/B2: 2.52411  Sterimol/B3: 3.96358
  Sterimol/B4: 8.42637  Sterimol/L: 20.4603 
 
 Surface and Volume Properties
  Accessible surface: 708.072  Positive charged surface: 381.227  Negative charged surface: 322.106  Volume: 398.75
  Hydrophobic surface: 488.564  Hydrophilic surface: 219.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.