MMsINC Database Search


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MMsINC code: MMs01238613

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O4S/c1-12(21)13-4-3-5-15(10-13)19-17(22)11-20(2)25(23,24)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6856 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -3.90212	SlogP: 2.2875	Reactive groups: 0

Topological Properties
Globularity: 0.0984295	Sterimol/B1: 3.19928	Sterimol/B2: 4.10466	Sterimol/B3: 4.32951
Sterimol/B4: 7.29994	Sterimol/L: 13.7117

Surface and Volume Properties
Accessible surface: 545.844	Positive charged surface: 318.118	Negative charged surface: 227.727	Volume: 319.5
Hydrophobic surface: 432.679	Hydrophilic surface: 113.165

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.