MMsINC Database Search


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MMsINC code: MMs01425496

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(C(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C19H17FN2O4S/c1-13-8-9-15(27(24,25)22-18-7-3-2-6-17(18)20)11-16(13)19(23)21-12-14-5-4-10-26-14/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2408 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -5.48122	SlogP: 3.72432	Reactive groups: 0

Topological Properties
Globularity: 0.200878	Sterimol/B1: 2.30753	Sterimol/B2: 3.51327	Sterimol/B3: 5.64485
Sterimol/B4: 9.35974	Sterimol/L: 13.3594

Surface and Volume Properties
Accessible surface: 579.224	Positive charged surface: 289.868	Negative charged surface: 289.355	Volume: 338.875
Hydrophobic surface: 454.826	Hydrophilic surface: 124.398

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.