MMsINC Database Search


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MMsINC code: MMs02690230

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂S

SMILES:

S(=O)(=O)(N)c1cccnc1Nc1cc(ccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.887 kcal/mol

Physical Properties
Molecular Weight: 317.291 g/mol	logS: -3.34148	SlogP: 2.8029	Reactive groups: 0

Topological Properties
Globularity: 0.0901119	Sterimol/B1: 2.26109	Sterimol/B2: 3.3901	Sterimol/B3: 4.78499
Sterimol/B4: 6.19661	Sterimol/L: 13.4256

Surface and Volume Properties
Accessible surface: 482.522	Positive charged surface: 213.663	Negative charged surface: 268.86	Volume: 240.375
Hydrophobic surface: 245.275	Hydrophilic surface: 237.247

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

MMs02690231
PUBCHEM-ZINC00481463