MMsINC Database Search


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MMsINC code: MMs00269479

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂S

SMILES:

S1C(CC(=O)N=C1N)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C12H10F3N3O2S/c13-12(14,15)6-3-1-2-4-7(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)=38.98 kcal/mol

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

Topological Properties
Globularity: 0.0528411	Sterimol/B1: 2.45093	Sterimol/B2: 3.46643	Sterimol/B3: 3.82605
Sterimol/B4: 5.33836	Sterimol/L: 14.3721

Surface and Volume Properties
Accessible surface: 483.806	Positive charged surface: 215.266	Negative charged surface: 268.54	Volume: 241.625
Hydrophobic surface: 196.964	Hydrophilic surface: 286.842

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.