MMsINC Database Search


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MMsINC code: MMs01964876

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₂

SMILES:

S1c2c(N(CC(=O)Nc3ccc(S(=O)(=O)CC)cc3)C1=O)cccc2

InChI:

InChI=1/C17H16N2O4S2/c1-2-25(22,23)13-9-7-12(8-10-13)18-16(20)11-19-14-5-3-4-6-15(14)24-17(19)21/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6404 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.5758	SlogP: 3.151	Reactive groups: 0

Topological Properties
Globularity: 0.0741332	Sterimol/B1: 3.41323	Sterimol/B2: 4.60819	Sterimol/B3: 4.72875
Sterimol/B4: 4.97094	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 601.896	Positive charged surface: 300.725	Negative charged surface: 301.171	Volume: 325
Hydrophobic surface: 389.846	Hydrophilic surface: 212.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.