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


ENAMINE-ZINC03353392

 MMsINC code: MMs01391063
Type: Neutral
Formula: C23H23N3OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(N(Cc2sccc2)C)C)cc1)C
InChI:   InChI=1/C23H23N3OS2/c1-15-6-11-20-21(13-15)29-23(25-20)17-7-9-18(10-8-17)24-22(27)16(2)26(3)14-19-5-4-12-28-19/h4-13,16H,14H2,1-3H3,(H,24,27)/t16-/m1/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)=127.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -7.23133  SlogP: 6.05862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207785  Sterimol/B1: 3.21597  Sterimol/B2: 3.55123  Sterimol/B3: 3.66123
  Sterimol/B4: 6.42616  Sterimol/L: 22.5362 
 
 Surface and Volume Properties
  Accessible surface: 713.102  Positive charged surface: 399.797  Negative charged surface: 313.305  Volume: 398.75
  Hydrophobic surface: 633.548  Hydrophilic surface: 79.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01391064
ENAMINE-ZINC03353392