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


PUBCHEM-ZINC03136812

 MMsINC code: MMs03000101
Type: Neutral
Formula: C23H17N3O5S
SMILES:   S(O)(=O)(=O)c1cc(ccc1Nc1c2c3C(=NC(=O)N(c3cc1)C)c1c(cccc1)C2=
O)C
InChI:   InChI=1/C23H17N3O5S/c1-12-7-8-15(18(11-12)32(29,30)31)24-16-9-10-17-20-19(16)22(27)14-6-4-3-5-13(14)21(20)25-23(28)26(17)2/h3-11,24H,1-2H3,(H,29,30,31)

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)=109.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.471 g/mol  logS: -6.42498  SlogP: 3.37122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181173  Sterimol/B1: 2.37236  Sterimol/B2: 5.29821  Sterimol/B3: 7.2651
  Sterimol/B4: 7.54613  Sterimol/L: 15.1175 
 
 Surface and Volume Properties
  Accessible surface: 635.167  Positive charged surface: 364.147  Negative charged surface: 271.021  Volume: 379.125
  Hydrophobic surface: 448.185  Hydrophilic surface: 186.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03000102
PUBCHEM-ZINC03136812