MMsINC Database Search


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MMsINC code: MMs00865495

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C16H20N2O5S2/c1-17(2)24(19,20)15-9-5-13(6-10-15)23-14-7-11-16(12-8-14)25(21,22)18(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5311 kcal/mol

Physical Properties
Molecular Weight: 384.477 g/mol	logS: -2.99471	SlogP: 1.9795	Reactive groups: 0

Topological Properties
Globularity: 0.0577647	Sterimol/B1: 2.64315	Sterimol/B2: 3.89998	Sterimol/B3: 4.87045
Sterimol/B4: 5.19507	Sterimol/L: 18.3905

Surface and Volume Properties
Accessible surface: 609.014	Positive charged surface: 403.17	Negative charged surface: 205.844	Volume: 335
Hydrophobic surface: 495.458	Hydrophilic surface: 113.556

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.