MMsINC Database Search


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MMsINC code: MMs02979580

Type: Neutral
Formula: C₁₆H₁₆N₂O₇S₂

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(Oc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1

InChI:

InChI=1/C16H16N2O7S2/c1-11(19)17-26(21,22)15-7-3-13(4-8-15)25-14-5-9-16(10-6-14)27(23,24)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.80463 kcal/mol

Physical Properties
Molecular Weight: 412.443 g/mol	logS: -4.03267	SlogP: 1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0664769	Sterimol/B1: 2.06868	Sterimol/B2: 4.03867	Sterimol/B3: 4.76868
Sterimol/B4: 6.50662	Sterimol/L: 18.6865

Surface and Volume Properties
Accessible surface: 631.985	Positive charged surface: 314.224	Negative charged surface: 317.761	Volume: 330.875
Hydrophobic surface: 411.982	Hydrophilic surface: 220.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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.