MMsINC Database Search


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MMsINC code: MMs01238354

Type: Neutral
Formula: C₁₇H₁₂F₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H12F3NO2S/c18-17(19,20)14-6-8-15(9-7-14)21-24(22,23)16-10-5-12-3-1-2-4-13(12)11-16/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0748 kcal/mol

Physical Properties
Molecular Weight: 351.348 g/mol	logS: -5.98115	SlogP: 4.9709	Reactive groups: 0

Topological Properties
Globularity: 0.153958	Sterimol/B1: 2.84343	Sterimol/B2: 3.60047	Sterimol/B3: 4.06961
Sterimol/B4: 7.99213	Sterimol/L: 13.3066

Surface and Volume Properties
Accessible surface: 530.886	Positive charged surface: 215.211	Negative charged surface: 305.947	Volume: 286.75
Hydrophobic surface: 347.242	Hydrophilic surface: 183.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.