MMsINC Database Search


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MMsINC code: MMs01377403

Type: Neutral
Formula: C₁₆H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)Nc1ccccc1F)=O)C

InChI:

InChI=1/C16H15FN2O5S/c1-25(22,23)19-12-6-4-5-11(9-12)16(21)24-10-15(20)18-14-8-3-2-7-13(14)17/h2-9,19H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0029 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -3.896	SlogP: 1.9927	Reactive groups: 0

Topological Properties
Globularity: 0.0321313	Sterimol/B1: 2.23708	Sterimol/B2: 3.19088	Sterimol/B3: 4.83664
Sterimol/B4: 5.34352	Sterimol/L: 19.7309

Surface and Volume Properties
Accessible surface: 605.5	Positive charged surface: 319.814	Negative charged surface: 285.685	Volume: 308.375
Hydrophobic surface: 432.281	Hydrophilic surface: 173.219

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.