MMsINC Database Search


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

MMsINC code: MMs00177275

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C17H16N2O4S3/c1-13-4-2-5-15(12-13)19-25(20,21)16-9-7-14(8-10-16)18-26(22,23)17-6-3-11-24-17/h2-12,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8314 kcal/mol

Physical Properties
Molecular Weight: 408.523 g/mol	logS: -5.14749	SlogP: 3.65812	Reactive groups: 0

Topological Properties
Globularity: 0.130753	Sterimol/B1: 3.28029	Sterimol/B2: 3.73125	Sterimol/B3: 5.1516
Sterimol/B4: 7.31978	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 612.157	Positive charged surface: 284.573	Negative charged surface: 327.584	Volume: 339.75
Hydrophobic surface: 449.34	Hydrophilic surface: 162.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.