MMsINC Database Search


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MMsINC code: MMs03951744

Type: Neutral
Formula: C₁₇H₂₀O₄S₂

SMILES:

S(=O)(=O)(CC)c1ccc(cc1)Cc1ccc(S(=O)(=O)CC)cc1

InChI:

InChI=1/C17H20O4S2/c1-3-22(18,19)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23(20,21)4-2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5371 kcal/mol

Physical Properties
Molecular Weight: 352.475 g/mol	logS: -4.43706	SlogP: 2.86457	Reactive groups: 0

Topological Properties
Globularity: 0.0617202	Sterimol/B1: 2.92659	Sterimol/B2: 3.6082	Sterimol/B3: 3.64496
Sterimol/B4: 5.20451	Sterimol/L: 19.8986

Surface and Volume Properties
Accessible surface: 594.277	Positive charged surface: 322.487	Negative charged surface: 271.79	Volume: 320.375
Hydrophobic surface: 434.836	Hydrophilic surface: 159.441

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.