MMsINC Database Search


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MMsINC code: MMs00050623

Type: Neutral
Formula: C₁₇H₁₄F₃NO₃S₂

SMILES:

s1cccc1C(=O)\C(=C\N=S(=O)(C)c1ccc(cc1)C)\C(=O)C(F)(F)F

InChI:

InChI=1/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3/b13-10-/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.196 kcal/mol

Physical Properties
Molecular Weight: 401.429 g/mol	logS: -5.34269	SlogP: 4.93642	Reactive groups: 1

Topological Properties
Globularity: 0.0809895	Sterimol/B1: 2.73654	Sterimol/B2: 5.2438	Sterimol/B3: 5.31227
Sterimol/B4: 5.3269	Sterimol/L: 17.6085

Surface and Volume Properties
Accessible surface: 602.127	Positive charged surface: 248.475	Negative charged surface: 353.652	Volume: 323
Hydrophobic surface: 422.226	Hydrophilic surface: 179.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.