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


ANALYTICONDISCOVERY-ZINC03841942

 MMsINC code: MMs00028729
Type: Neutral
Formula: C24H28N4O5S
SMILES:   S=C(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC1)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C24H28N4O5S/c1-14(29)15-4-6-17(7-5-15)26-24(30)33-20-13-32-21-19(12-31-22(20)21)27-23(34)25-16-8-10-18(11-9-16)28(2)3/h4-11,19-22H,12-13H2,1-3H3,(H,26,30)(H2,25,27,34)/t19-,20+,21+,22+/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)=179.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.577 g/mol  logS: -5.54072  SlogP: 3.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259648  Sterimol/B1: 3.07577  Sterimol/B2: 3.27946  Sterimol/B3: 4.1559
  Sterimol/B4: 5.6249  Sterimol/L: 27.1699 
 
 Surface and Volume Properties
  Accessible surface: 802.018  Positive charged surface: 553.739  Negative charged surface: 248.279  Volume: 446.5
  Hydrophobic surface: 598.263  Hydrophilic surface: 203.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.