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


COMGENEX-ZINC06735722

 MMsINC code: MMs01197890
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   s1c(nnc1SC(CC)C(OCC)=O)NC(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C19H25N3O3S2/c1-4-7-8-13-9-11-14(12-10-13)16(23)20-18-21-22-19(27-18)26-15(5-2)17(24)25-6-3/h9-12,15H,4-8H2,1-3H3,(H,20,21,23)/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)=60.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -8.20016  SlogP: 4.56677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264074  Sterimol/B1: 2.48078  Sterimol/B2: 4.8906  Sterimol/B3: 5.15017
  Sterimol/B4: 6.05602  Sterimol/L: 22.3746 
 
 Surface and Volume Properties
  Accessible surface: 736.745  Positive charged surface: 449.893  Negative charged surface: 286.852  Volume: 384
  Hydrophobic surface: 532.837  Hydrophilic surface: 203.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.