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


ENAMINE-ZINC03318447

 MMsINC code: MMs01368566
Type: Neutral
Formula: C23H28N4O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CN2C(=O)C(N(c3ccc(cc3)C)C2=O)C
)cc1
InChI:   InChI=1/C23H28N4O5S/c1-5-25(6-2)33(31,32)20-13-9-18(10-14-20)24-21(28)15-26-22(29)17(4)27(23(26)30)19-11-7-16(3)8-12-19/h7-14,17H,5-6,15H2,1-4H3,(H,24,28)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=72.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -5.1179  SlogP: 2.82132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406491  Sterimol/B1: 2.12357  Sterimol/B2: 5.03353  Sterimol/B3: 5.85806
  Sterimol/B4: 6.45087  Sterimol/L: 20.3412 
 
 Surface and Volume Properties
  Accessible surface: 753.595  Positive charged surface: 450.501  Negative charged surface: 303.093  Volume: 432.875
  Hydrophobic surface: 532.69  Hydrophilic surface: 220.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.