MMsINC Database Search


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MMsINC code: MMs02711453

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₃S₂

SMILES:

s1cccc1C(=O)Nc1cc(cnc1NS(=O)(=O)C)C(F)(F)F

InChI:

InChI=1/C12H10F3N3O3S2/c1-23(20,21)18-10-8(5-7(6-16-10)12(13,14)15)17-11(19)9-3-2-4-22-9/h2-6H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.792 kcal/mol

Physical Properties
Molecular Weight: 365.356 g/mol	logS: -3.10919	SlogP: 3.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0607802	Sterimol/B1: 2.22607	Sterimol/B2: 3.2301	Sterimol/B3: 4.44652
Sterimol/B4: 8.67213	Sterimol/L: 13.5056

Surface and Volume Properties
Accessible surface: 535.54	Positive charged surface: 203.964	Negative charged surface: 331.576	Volume: 268.75
Hydrophobic surface: 303.867	Hydrophilic surface: 231.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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.