MMsINC Database Search


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MMsINC code: MMs03235594

Type: Neutral
Formula: C₁₆H₁₈O₅S₂

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)(C)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C16H18O5S2/c1-16(17,12-4-8-14(9-5-12)22(2,18)19)13-6-10-15(11-7-13)23(3,20)21/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0788 kcal/mol

Physical Properties
Molecular Weight: 354.447 g/mol	logS: -3.53239	SlogP: 2.0609	Reactive groups: 0

Topological Properties
Globularity: 0.107716	Sterimol/B1: 2.16883	Sterimol/B2: 2.38468	Sterimol/B3: 5.61587
Sterimol/B4: 6.90693	Sterimol/L: 17.3418

Surface and Volume Properties
Accessible surface: 562.015	Positive charged surface: 266.792	Negative charged surface: 295.223	Volume: 306.5
Hydrophobic surface: 388.2	Hydrophilic surface: 173.815

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

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Ions/Tautomers related molecules: no related molecules available.