MMsINC Database Search


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

MMsINC code: MMs02099084

Type: Neutral
Formula: C₂₅H₁₉N₃O₂S₂

SMILES:

s1c(-c2n(ncc2S(=O)(=O)c2ccccc2)-c2ccccc2)c(nc1-c1ccccc1)C

InChI:

InChI=1/C25H19N3O2S2/c1-18-24(31-25(27-18)19-11-5-2-6-12-19)23-22(32(29,30)21-15-9-4-10-16-21)17-26-28(23)20-13-7-3-8-14-20/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.793 kcal/mol

Physical Properties
Molecular Weight: 457.578 g/mol	logS: -7.736	SlogP: 5.80402	Reactive groups: 0

Topological Properties
Globularity: 0.212497	Sterimol/B1: 2.63768	Sterimol/B2: 6.21357	Sterimol/B3: 6.23383
Sterimol/B4: 7.62162	Sterimol/L: 15.1356

Surface and Volume Properties
Accessible surface: 667.614	Positive charged surface: 342.995	Negative charged surface: 324.619	Volume: 417
Hydrophobic surface: 595.784	Hydrophilic surface: 71.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.