MMsINC Database Search


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MMsINC code: MMs01448812

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(NCc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H15F3N2O3S/c1-11(22)21-14-5-7-15(8-6-14)25(23,24)20-10-12-3-2-4-13(9-12)16(17,18)19/h2-9,20H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6064 kcal/mol

Physical Properties
Molecular Weight: 372.367 g/mol	logS: -4.25676	SlogP: 3.7202	Reactive groups: 0

Topological Properties
Globularity: 0.056337	Sterimol/B1: 3.54278	Sterimol/B2: 3.73079	Sterimol/B3: 4.2266
Sterimol/B4: 5.929	Sterimol/L: 18.6475

Surface and Volume Properties
Accessible surface: 588.467	Positive charged surface: 262.821	Negative charged surface: 325.646	Volume: 303.75
Hydrophobic surface: 349.38	Hydrophilic surface: 239.087

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.