MMsINC Database Search


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MMsINC code: MMs02452719

Type: Neutral
Formula: C₁₈H₂₀O₄S₂

SMILES:

S(=O)(=O)(Cc1ccccc1)C\C=C/CS(=O)(=O)Cc1ccccc1

InChI:

InChI=1/C18H20O4S2/c19-23(20,15-17-9-3-1-4-10-17)13-7-8-14-24(21,22)16-18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.261 kcal/mol

Physical Properties
Molecular Weight: 364.486 g/mol	logS: -3.8545	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0585661	Sterimol/B1: 2.52663	Sterimol/B2: 3.20317	Sterimol/B3: 4.36652
Sterimol/B4: 6.20489	Sterimol/L: 19.6882

Surface and Volume Properties
Accessible surface: 616.974	Positive charged surface: 337.182	Negative charged surface: 279.792	Volume: 331.875
Hydrophobic surface: 498.209	Hydrophilic surface: 118.765

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.