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MMsINC code: MMs02153921

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O₂S

SMILES:

S(Cc1c[nH+]c(C)c([O-])c1CO)c1[nH]c2c(n1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C16H14F3N3O2S/c1-8-14(24)11(6-23)9(5-20-8)7-25-15-21-12-3-2-10(16(17,18)19)4-13(12)22-15/h2-5,23-24H,6-7H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7384 kcal/mol

Physical Properties
Molecular Weight: 369.367 g/mol	logS: -4.95255	SlogP: 4.47692	Reactive groups: 0

Topological Properties
Globularity: 0.0692106	Sterimol/B1: 3.27361	Sterimol/B2: 4.12472	Sterimol/B3: 4.14973
Sterimol/B4: 5.60184	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 583.112	Positive charged surface: 311.323	Negative charged surface: 271.789	Volume: 303.375
Hydrophobic surface: 271.809	Hydrophilic surface: 311.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.