MMsINC Database Search


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MMsINC code: MMs01383694

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(F)(F)F)c1ccc(cc1)CNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5752 kcal/mol

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

Topological Properties
Globularity: 0.124895	Sterimol/B1: 4.44948	Sterimol/B2: 4.6442	Sterimol/B3: 4.77446
Sterimol/B4: 5.36482	Sterimol/L: 15.44

Surface and Volume Properties
Accessible surface: 566.857	Positive charged surface: 265.801	Negative charged surface: 301.057	Volume: 302.75
Hydrophobic surface: 348.302	Hydrophilic surface: 218.555

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.