MMsINC Database Search


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MMsINC code: MMs00444171

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(CC)C)cc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H18N2O4S2/c1-4-18(3)24(21,22)14-9-15(23-10-14)16(20)17-13-7-5-6-12(8-13)11(2)19/h5-10H,4H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2065 kcal/mol

Physical Properties
Molecular Weight: 366.462 g/mol	logS: -3.71458	SlogP: 2.8434	Reactive groups: 0

Topological Properties
Globularity: 0.0495591	Sterimol/B1: 2.2578	Sterimol/B2: 4.43471	Sterimol/B3: 4.79665
Sterimol/B4: 6.37225	Sterimol/L: 16.6985

Surface and Volume Properties
Accessible surface: 594.358	Positive charged surface: 314.542	Negative charged surface: 279.815	Volume: 324.875
Hydrophobic surface: 434.412	Hydrophilic surface: 159.946

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.