MMsINC Database Search


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MMsINC code: MMs02273718

Type: Neutral
Formula: C₁₇H₁₆O₄S₂

SMILES:

S1(=O)(=O)CCCS(=O)(=O)C(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O4S2/c18-22(19)12-7-13-23(20,21)17(15-10-5-2-6-11-15)16(22)14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.064 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -4.33621	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.169856	Sterimol/B1: 2.72563	Sterimol/B2: 3.0695	Sterimol/B3: 4.0319
Sterimol/B4: 7.92756	Sterimol/L: 12.0686

Surface and Volume Properties
Accessible surface: 496.914	Positive charged surface: 264.956	Negative charged surface: 231.957	Volume: 295.125
Hydrophobic surface: 397.985	Hydrophilic surface: 98.929

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.