MMsINC Database Search


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MMsINC code: MMs01231097

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NC(C)C)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-11(2)18-16(20)14-5-3-4-6-15(14)19-23(21,22)13-9-7-12(17)8-10-13/h3-11,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2092 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -4.14225	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.186335	Sterimol/B1: 3.38795	Sterimol/B2: 3.82255	Sterimol/B3: 5.42041
Sterimol/B4: 7.54961	Sterimol/L: 13.373

Surface and Volume Properties
Accessible surface: 542.17	Positive charged surface: 290.511	Negative charged surface: 251.66	Volume: 296
Hydrophobic surface: 404.847	Hydrophilic surface: 137.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.