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


ENAMINE-ZINC02639372

 MMsINC code: MMs01268030
Type: Neutral
Formula: C18H20N4O4S2
SMILES:   s1c2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c2c(C)c1C
InChI:   InChI=1/C18H20N4O4S2/c1-11-12(2)27-18-16(11)17(19-10-20-18)26-9-15(23)21-13-5-7-14(8-6-13)28(24,25)22(3)4/h5-8,10H,9H2,1-4H3,(H,21,23)

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)=78.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.514 g/mol  logS: -5.29816  SlogP: 2.57594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260576  Sterimol/B1: 3.19503  Sterimol/B2: 3.74207  Sterimol/B3: 3.99546
  Sterimol/B4: 7.48315  Sterimol/L: 20.049 
 
 Surface and Volume Properties
  Accessible surface: 673.652  Positive charged surface: 431.295  Negative charged surface: 237.62  Volume: 366.5
  Hydrophobic surface: 499.203  Hydrophilic surface: 174.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.