MMsINC Database Search


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MMsINC code: MMs02609810

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂S

SMILES:

S(=O)(=O)(C)c1cnc(nc1-c1ccc(cc1)C(F)(F)F)N

InChI:

InChI=1/C12H10F3N3O2S/c1-21(19,20)9-6-17-11(16)18-10(9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3292 kcal/mol

Physical Properties
Molecular Weight: 317.291 g/mol	logS: -4.20278	SlogP: 2.4596	Reactive groups: 0

Topological Properties
Globularity: 0.137931	Sterimol/B1: 2.31619	Sterimol/B2: 2.77145	Sterimol/B3: 4.8074
Sterimol/B4: 7.1301	Sterimol/L: 12.8877

Surface and Volume Properties
Accessible surface: 468.47	Positive charged surface: 226.832	Negative charged surface: 239.692	Volume: 242.75
Hydrophobic surface: 204.875	Hydrophilic surface: 263.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.