MMsINC Database Search


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MMsINC code: MMs01375427

Type: Neutral
Formula: C₁₄H₁₀F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2n[nH]cc2cc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C14H10F3N3O2S/c15-14(16,17)11-3-1-2-4-13(11)23(21,22)20-10-6-5-9-8-18-19-12(9)7-10/h1-8,20H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1725 kcal/mol

Physical Properties
Molecular Weight: 341.313 g/mol	logS: -4.38599	SlogP: 3.694	Reactive groups: 0

Topological Properties
Globularity: 0.275932	Sterimol/B1: 2.47516	Sterimol/B2: 3.53939	Sterimol/B3: 5.03265
Sterimol/B4: 6.59046	Sterimol/L: 11.7875

Surface and Volume Properties
Accessible surface: 476.646	Positive charged surface: 210.126	Negative charged surface: 261.53	Volume: 260.375
Hydrophobic surface: 245.405	Hydrophilic surface: 231.241

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.