MMsINC Database Search


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MMsINC code: MMs00229469

Type: Neutral
Formula: C₉H₆F₃N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H6F3N3O2S2/c10-9(11,12)7-13-14-8(18-7)15-19(16,17)6-4-2-1-3-5-6/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4864 kcal/mol

Physical Properties
Molecular Weight: 309.292 g/mol	logS: -3.8733	SlogP: 2.6692	Reactive groups: 0

Topological Properties
Globularity: 0.108156	Sterimol/B1: 2.40836	Sterimol/B2: 2.91221	Sterimol/B3: 4.22807
Sterimol/B4: 6.72834	Sterimol/L: 12.9026

Surface and Volume Properties
Accessible surface: 451.442	Positive charged surface: 137.146	Negative charged surface: 314.296	Volume: 217.625
Hydrophobic surface: 224.866	Hydrophilic surface: 226.576

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.