MMsINC Database Search


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MMsINC code: MMs03696229

Type: Neutral
Formula: C₁₇H₁₃F₄N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1C(F)(F)F)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C17H13F4N3O2S/c1-26-10-3-5-13-14(7-10)24-16(23-13)27-8-15(25)22-12-4-2-9(18)6-11(12)17(19,20)21/h2-7H,8H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1142 kcal/mol

Physical Properties
Molecular Weight: 399.368 g/mol	logS: -6.82606	SlogP: 4.7717	Reactive groups: 0

Topological Properties
Globularity: 0.0105891	Sterimol/B1: 2.54055	Sterimol/B2: 3.06286	Sterimol/B3: 3.94264
Sterimol/B4: 4.99578	Sterimol/L: 20.9562

Surface and Volume Properties
Accessible surface: 613.589	Positive charged surface: 310.116	Negative charged surface: 303.472	Volume: 317
Hydrophobic surface: 391.152	Hydrophilic surface: 222.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.