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


NIH-ZINC04005045

 MMsINC code: MMs02526887
Type: Neutral
Formula: C25H26N4O4S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C25H26N4O4S/c1-3-33-25(31)28-12-10-18(11-13-28)26-23(30)17-6-9-21-22(14-17)34-24-27-20(15-29(21)24)16-4-7-19(32-2)8-5-16/h4-9,14-15,18H,3,10-13H2,1-2H3,(H,26,30)

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)=83.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.573 g/mol  logS: -6.52744  SlogP: 4.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277536  Sterimol/B1: 2.15931  Sterimol/B2: 2.90991  Sterimol/B3: 6.58272
  Sterimol/B4: 7.64536  Sterimol/L: 25.9443 
 
 Surface and Volume Properties
  Accessible surface: 790.706  Positive charged surface: 511.269  Negative charged surface: 279.437  Volume: 445.5
  Hydrophobic surface: 647.671  Hydrophilic surface: 143.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.