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MMsINC code: MMs01073306

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂S

SMILES:

S1C(CC(=O)N=C1N)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H10F3N3O2S/c13-12(14,15)6-2-1-3-7(4-6)17-10(20)8-5-9(19)18-11(16)21-8/h1-4,8H,5H2,(H,17,20)(H2,16,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4663 kcal/mol

Physical Properties
Molecular Weight: 317.291 g/mol	logS: -4.48276	SlogP: 2.3022	Reactive groups: 0

Topological Properties
Globularity: 0.0419246	Sterimol/B1: 2.46651	Sterimol/B2: 2.86246	Sterimol/B3: 3.24489
Sterimol/B4: 6.18307	Sterimol/L: 14.8978

Surface and Volume Properties
Accessible surface: 490.091	Positive charged surface: 215.17	Negative charged surface: 274.921	Volume: 243.375
Hydrophobic surface: 180.296	Hydrophilic surface: 309.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.