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


NCID-ZINC05732557

 MMsINC code: MMs02491582
Type: Neutral
Formula: C30H32N4O5S
SMILES:   s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(=O)NC(CCC(OCCC)=O)C(OCCC)=O)c
ccc2
InChI:   InChI=1/C30H32N4O5S/c1-3-17-38-26(35)16-15-24(30(37)39-18-4-2)34-29(36)20-11-13-21(14-12-20)31-28-27(25-10-7-19-40-25)32-22-8-5-6-9-23(22)33-28/h5-14,19,24H,3-4,15-18H2,1-2H3,(H,31,33)(H,34,36)/t24-/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)=143.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.675 g/mol  logS: -6.73751  SlogP: 5.8869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354722  Sterimol/B1: 2.39681  Sterimol/B2: 3.96044  Sterimol/B3: 4.05625
  Sterimol/B4: 15.0058  Sterimol/L: 21.8969 
 
 Surface and Volume Properties
  Accessible surface: 961.498  Positive charged surface: 583.102  Negative charged surface: 378.396  Volume: 530.25
  Hydrophobic surface: 777.783  Hydrophilic surface: 183.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.