MMsINC Database Search


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MMsINC code: MMs01644286

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(NC(=O)C)ccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H16N2O4S/c1-11(19)13-5-3-8-16(9-13)23(21,22)18-15-7-4-6-14(10-15)17-12(2)20/h3-10,18H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.249 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.56844	SlogP: 2.6484	Reactive groups: 0

Topological Properties
Globularity: 0.197534	Sterimol/B1: 2.22085	Sterimol/B2: 4.13135	Sterimol/B3: 5.05006
Sterimol/B4: 9.07802	Sterimol/L: 14.2007

Surface and Volume Properties
Accessible surface: 551.302	Positive charged surface: 300.149	Negative charged surface: 251.153	Volume: 295.25
Hydrophobic surface: 382.028	Hydrophilic surface: 169.274

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.