MMsINC Database Search


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MMsINC code: MMs01281802

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C16H15F3N2O3S/c1-21(2)25(23,24)14-9-7-13(8-10-14)20-15(22)11-3-5-12(6-4-11)16(17,18)19/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7291 kcal/mol

Physical Properties
Molecular Weight: 372.367 g/mol	logS: -4.32498	SlogP: 3.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0398178	Sterimol/B1: 2.43459	Sterimol/B2: 3.27725	Sterimol/B3: 4.42264
Sterimol/B4: 5.08248	Sterimol/L: 17.9772

Surface and Volume Properties
Accessible surface: 574.551	Positive charged surface: 289.361	Negative charged surface: 285.19	Volume: 304.5
Hydrophobic surface: 378.06	Hydrophilic surface: 196.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.