MMsINC Database Search


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MMsINC code: MMs01375920

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)c(F)c1F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H11F3N2O3S/c1-8(20)18-9-2-4-10(5-3-9)23(21,22)19-12-7-6-11(15)13(16)14(12)17/h2-7,19H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0084 kcal/mol

Physical Properties
Molecular Weight: 344.313 g/mol	logS: -4.14111	SlogP: 2.8631	Reactive groups: 0

Topological Properties
Globularity: 0.118535	Sterimol/B1: 3.92918	Sterimol/B2: 4.00873	Sterimol/B3: 4.05879
Sterimol/B4: 6.4849	Sterimol/L: 13.9992

Surface and Volume Properties
Accessible surface: 516.994	Positive charged surface: 239.125	Negative charged surface: 277.868	Volume: 267.875
Hydrophobic surface: 385.673	Hydrophilic surface: 131.321

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.