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


ENAMINE-ZINC03439626

 MMsINC code: MMs01443201
Type: Neutral
Formula: C21H25N5O4S3
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C)n1CC
InChI:   InChI=1/C21H25N5O4S3/c1-3-26-19(18-5-4-14-31-18)23-24-21(26)32-15(2)20(27)22-16-6-8-17(9-7-16)33(28,29)25-10-12-30-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,27)/t15-/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)=100.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.66 g/mol  logS: -6.66463  SlogP: 3.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222357  Sterimol/B1: 2.43804  Sterimol/B2: 3.29975  Sterimol/B3: 4.13197
  Sterimol/B4: 7.39288  Sterimol/L: 24.007 
 
 Surface and Volume Properties
  Accessible surface: 764.762  Positive charged surface: 460.487  Negative charged surface: 304.275  Volume: 439.75
  Hydrophobic surface: 569.014  Hydrophilic surface: 195.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.