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


PUBCHEM-ZINC03310956

 MMsINC code: MMs03011556
Type: Neutral
Formula: C26H24N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c3nc4c(nc3c(C(=O)NCCc3ccc(OC)cc3)c2N)cc
cc4)cc1
InChI:   InChI=1/C26H24N6O4S/c1-36-18-10-6-16(7-11-18)14-15-29-26(33)22-23-25(31-21-5-3-2-4-20(21)30-23)32(24(22)27)17-8-12-19(13-9-17)37(28,34)35/h2-13H,14-15,27H2,1H3,(H,29,33)(H2,28,34,35)

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)=139.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.582 g/mol  logS: -6.6549  SlogP: 2.78437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232538  Sterimol/B1: 3.59021  Sterimol/B2: 4.03984  Sterimol/B3: 5.8455
  Sterimol/B4: 9.14462  Sterimol/L: 23.3793 
 
 Surface and Volume Properties
  Accessible surface: 836.92  Positive charged surface: 501.379  Negative charged surface: 335.541  Volume: 459.5
  Hydrophobic surface: 568.622  Hydrophilic surface: 268.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03011557
PUBCHEM-ZINC03310956