MMsINC Database Search


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MMsINC code: MMs03228627

Type: Neutral
Formula: C₁₆H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(Nc1cc(O)ccc1)CCCCS(=O)(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C16H20N2O6S2/c19-15-7-3-5-13(11-15)17-25(21,22)9-1-2-10-26(23,24)18-14-6-4-8-16(20)12-14/h3-8,11-12,17-20H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8611 kcal/mol

Physical Properties
Molecular Weight: 400.476 g/mol	logS: -2.53482	SlogP: 2.0616	Reactive groups: 0

Topological Properties
Globularity: 0.0976611	Sterimol/B1: 2.515	Sterimol/B2: 3.84613	Sterimol/B3: 4.99049
Sterimol/B4: 6.57369	Sterimol/L: 18.0894

Surface and Volume Properties
Accessible surface: 650.375	Positive charged surface: 365.59	Negative charged surface: 284.784	Volume: 337.75
Hydrophobic surface: 387.903	Hydrophilic surface: 262.472

Pharmacophoric Properties
Hydrogen bond donors: 4	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.