MMsINC Database Search


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MMsINC code: MMs01687088

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C15H16N2O5S2/c1-11(18)16-12-3-9-15(10-4-12)24(21,22)17-13-5-7-14(8-6-13)23(2,19)20/h3-10,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7989 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.39686	SlogP: 1.8493	Reactive groups: 0

Topological Properties
Globularity: 0.096343	Sterimol/B1: 2.32229	Sterimol/B2: 3.81123	Sterimol/B3: 3.91154
Sterimol/B4: 8.66492	Sterimol/L: 16.2609

Surface and Volume Properties
Accessible surface: 573.987	Positive charged surface: 295.961	Negative charged surface: 278.027	Volume: 307.75
Hydrophobic surface: 376.641	Hydrophilic surface: 197.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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.