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


PUBCHEM-ZINC06601522

 MMsINC code: MMs03816500
Type: Neutral
Formula: C24H29N5O4S2
SMILES:   s1cccc1CN(C(C(=O)NC(C)(C)C)c1ccc(OCC)cc1)C(=O)c1snc(C(=O)N)c
1N
InChI:   InChI=1/C24H29N5O4S2/c1-5-33-15-10-8-14(9-11-15)19(22(31)27-24(2,3)4)29(13-16-7-6-12-34-16)23(32)20-17(25)18(21(26)30)28-35-20/h6-12,19H,5,13,25H2,1-4H3,(H2,26,30)(H,27,31)/t19-/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)=217.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.659 g/mol  logS: -5.27957  SlogP: 3.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108411  Sterimol/B1: 2.28692  Sterimol/B2: 3.21655  Sterimol/B3: 5.02851
  Sterimol/B4: 11.9571  Sterimol/L: 17.7332 
 
 Surface and Volume Properties
  Accessible surface: 764.207  Positive charged surface: 495.643  Negative charged surface: 268.564  Volume: 464.25
  Hydrophobic surface: 493.442  Hydrophilic surface: 270.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.