MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01858462

Type: Neutral
Formula: C₂₃H₁₉N₅O₂S₂

SMILES:

s1cccc1\C=N\n1c2nc3c(nc2c(S(=O)(=O)c2cc(C)c(cc2)C)c1N)cccc3

InChI:

InChI=1/C23H19N5O2S2/c1-14-9-10-17(12-15(14)2)32(29,30)21-20-23(27-19-8-4-3-7-18(19)26-20)28(22(21)24)25-13-16-6-5-11-31-16/h3-13H,24H2,1-2H3/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.765 kcal/mol

Physical Properties
Molecular Weight: 461.57 g/mol	logS: -7.30475	SlogP: 4.56004	Reactive groups: 0

Topological Properties
Globularity: 0.0895196	Sterimol/B1: 2.53974	Sterimol/B2: 3.07454	Sterimol/B3: 6.37303
Sterimol/B4: 10.387	Sterimol/L: 18.2226

Surface and Volume Properties
Accessible surface: 729.635	Positive charged surface: 363.931	Negative charged surface: 365.704	Volume: 411.125
Hydrophobic surface: 589.203	Hydrophilic surface: 140.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.