MMsINC Database Search


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MMsINC code: MMs00196605

Type: Neutral
Formula: C₂₀H₂₂O₆S₂

SMILES:

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

InChI:

InChI=1/C20H22O6S2/c1-15(21)11-13-27(23,24)19-7-3-17(4-8-19)18-5-9-20(10-6-18)28(25,26)14-12-16(2)22/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1245 kcal/mol

Physical Properties
Molecular Weight: 422.522 g/mol	logS: -4.5339	SlogP: 2.8592	Reactive groups: 1

Topological Properties
Globularity: 0.0370498	Sterimol/B1: 2.4402	Sterimol/B2: 3.62408	Sterimol/B3: 3.63113
Sterimol/B4: 6.17043	Sterimol/L: 22.3384

Surface and Volume Properties
Accessible surface: 701.69	Positive charged surface: 343.507	Negative charged surface: 346.7	Volume: 371.375
Hydrophobic surface: 512.962	Hydrophilic surface: 188.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.