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


PUBCHEM-ZINC06385278

 MMsINC code: MMs03699501
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(CC(O)Cc1ccccc1C(=O)NCC)c1ccccc1C(=O)NCCN(C)C
InChI:   InChI=1/C23H31N3O3S/c1-4-24-22(28)19-10-6-5-9-17(19)15-18(27)16-30-21-12-8-7-11-20(21)23(29)25-13-14-26(2)3/h5-12,18,27H,4,13-16H2,1-3H3,(H,24,28)(H,25,29)/t18-/m0/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)=121.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.55047  SlogP: 2.42337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124757  Sterimol/B1: 2.22117  Sterimol/B2: 2.44749  Sterimol/B3: 8.44774
  Sterimol/B4: 10.2145  Sterimol/L: 19.6377 
 
 Surface and Volume Properties
  Accessible surface: 770.998  Positive charged surface: 547.039  Negative charged surface: 223.958  Volume: 425.5
  Hydrophobic surface: 634.065  Hydrophilic surface: 136.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03699502
PUBCHEM-ZINC06385278