MMsINC Database Search


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MMsINC code: MMs01486024

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCc1occc1)c1ccc(F)cc1C

InChI:

InChI=1/C19H17FN2O4S/c1-13-11-14(20)8-9-18(13)27(24,25)22-17-7-3-2-6-16(17)19(23)21-12-15-5-4-10-26-15/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)=72.358 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -5.16777	SlogP: 3.72432	Reactive groups: 0

Topological Properties
Globularity: 0.0582941	Sterimol/B1: 2.37398	Sterimol/B2: 2.6671	Sterimol/B3: 5.29011
Sterimol/B4: 7.82848	Sterimol/L: 18.2623

Surface and Volume Properties
Accessible surface: 614.366	Positive charged surface: 296.895	Negative charged surface: 317.471	Volume: 337
Hydrophobic surface: 496.955	Hydrophilic surface: 117.411

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.