MMsINC Database Search


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MMsINC code: MMs00083530

Type: Neutral
Formula: C₁₄H₁₂F₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(F)c(F)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H12F2N2O3S/c1-9(19)17-10-2-5-12(6-3-10)22(20,21)18-11-4-7-13(15)14(16)8-11/h2-8,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4485 kcal/mol

Physical Properties
Molecular Weight: 326.323 g/mol	logS: -3.84613	SlogP: 2.724	Reactive groups: 0

Topological Properties
Globularity: 0.132689	Sterimol/B1: 3.97484	Sterimol/B2: 4.02948	Sterimol/B3: 4.03582
Sterimol/B4: 6.63413	Sterimol/L: 13.6244

Surface and Volume Properties
Accessible surface: 514.379	Positive charged surface: 248.992	Negative charged surface: 265.387	Volume: 264.625
Hydrophobic surface: 381.777	Hydrophilic surface: 132.602

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: no related molecules available.