MMsINC Database Search


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MMsINC code: MMs02602459

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H16N2O4S/c19-15(17-13-7-3-1-4-8-13)11-23(21,22)12-16(20)18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9162 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.69457	SlogP: 1.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0222089	Sterimol/B1: 2.83852	Sterimol/B2: 2.87139	Sterimol/B3: 3.19917
Sterimol/B4: 4.43613	Sterimol/L: 19.669

Surface and Volume Properties
Accessible surface: 588.071	Positive charged surface: 326.971	Negative charged surface: 261.1	Volume: 297.375
Hydrophobic surface: 450.849	Hydrophilic surface: 137.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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.