MMsINC Database Search


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MMsINC code: MMs01238512

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O3S/c1-22(2)26(24,25)12-6-7-14(17)13(9-12)15(23)21-11-5-3-4-10(8-11)16(18,19)20/h3-9H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7945 kcal/mol

Physical Properties
Molecular Weight: 406.812 g/mol	logS: -5.05927	SlogP: 4.1729	Reactive groups: 0

Topological Properties
Globularity: 0.0815955	Sterimol/B1: 2.12357	Sterimol/B2: 3.27392	Sterimol/B3: 4.55723
Sterimol/B4: 8.33079	Sterimol/L: 16.3836

Surface and Volume Properties
Accessible surface: 594.716	Positive charged surface: 277.862	Negative charged surface: 316.854	Volume: 319.125
Hydrophobic surface: 409.286	Hydrophilic surface: 185.43

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.