MMsINC Database Search


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MMsINC code: MMs02099082

Type: Neutral
Formula: C₂₄H₁₇N₃O₂S₃

SMILES:

s1c(-c2nc(ncc2S(=O)(=O)c2ccccc2)-c2sccc2)c(nc1-c1ccccc1)C

InChI:

InChI=1/C24H17N3O2S3/c1-16-22(31-24(26-16)17-9-4-2-5-10-17)21-20(32(28,29)18-11-6-3-7-12-18)15-25-23(27-21)19-13-8-14-30-19/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.882 kcal/mol

Physical Properties
Molecular Weight: 475.617 g/mol	logS: -8.79316	SlogP: 6.13682	Reactive groups: 0

Topological Properties
Globularity: 0.18711	Sterimol/B1: 2.1768	Sterimol/B2: 5.78386	Sterimol/B3: 7.47285
Sterimol/B4: 8.62985	Sterimol/L: 17.9883

Surface and Volume Properties
Accessible surface: 709.472	Positive charged surface: 335.438	Negative charged surface: 374.033	Volume: 415.875
Hydrophobic surface: 641.726	Hydrophilic surface: 67.746

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

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Ions/Tautomers related molecules: no related molecules available.