MMsINC Database Search


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MMsINC code: MMs02810742

Type: Neutral
Formula: C₁₁H₁₁F₃N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)CC)c1ccc(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C11H11F3N2O4S/c1-2-9(17)16-21(19,20)8-5-3-7(4-6-8)15-10(18)11(12,13)14/h3-6H,2H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7573 kcal/mol

Physical Properties
Molecular Weight: 324.279 g/mol	logS: -3.30427	SlogP: 1.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0793215	Sterimol/B1: 2.04049	Sterimol/B2: 3.0586	Sterimol/B3: 4.11277
Sterimol/B4: 7.25496	Sterimol/L: 14.9535

Surface and Volume Properties
Accessible surface: 503.263	Positive charged surface: 219.085	Negative charged surface: 284.178	Volume: 243.375
Hydrophobic surface: 222.791	Hydrophilic surface: 280.472

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.