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


NCID-ZINC04878461

 MMsINC code: MMs02411621
Type: Neutral
Formula: C24H26N4O2S
SMILES:   S(C1CC2C3C(CCC2(C)C1=O)c1c(cc(OC)cc1)CC3)c1ncnc2[nH]cnc12
InChI:   InChI=1/C24H26N4O2S/c1-24-8-7-16-15-6-4-14(30-2)9-13(15)3-5-17(16)18(24)10-19(21(24)29)31-23-20-22(26-11-25-20)27-12-28-23/h4,6,9,11-12,16-19H,3,5,7-8,10H2,1-2H3,(H,25,26,27,28)/t16-,17+,18+,19+,24+/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)=135.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.564 g/mol  logS: -7.85705  SlogP: 4.55747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466063  Sterimol/B1: 2.28967  Sterimol/B2: 4.16011  Sterimol/B3: 4.65808
  Sterimol/B4: 5.30179  Sterimol/L: 21.547 
 
 Surface and Volume Properties
  Accessible surface: 660.929  Positive charged surface: 493.168  Negative charged surface: 167.762  Volume: 401.875
  Hydrophobic surface: 491.703  Hydrophilic surface: 169.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.