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


CHEMBRIDGE-ZINC01065714

 MMsINC code: MMs00656942
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)C(NC(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H26N4O4S/c1-5-27-21(15(2)24-22(29)17-8-12-19(31-4)13-9-17)25-26-23(27)32-14-20(28)16-6-10-18(30-3)11-7-16/h6-13,15H,5,14H2,1-4H3,(H,24,29)/t15-/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)=91.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.10081  SlogP: 4.1431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329034  Sterimol/B1: 2.42435  Sterimol/B2: 3.3656  Sterimol/B3: 4.30159
  Sterimol/B4: 12.1277  Sterimol/L: 21.0151 
 
 Surface and Volume Properties
  Accessible surface: 776.219  Positive charged surface: 492.497  Negative charged surface: 283.722  Volume: 426.25
  Hydrophobic surface: 582.685  Hydrophilic surface: 193.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.