MMsINC Database Search


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MMsINC code: MMs03177635

Type: Neutral
Formula: C₁₆H₁₄F₃NO₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C16H14F3NO3S/c1-11-5-7-14(8-6-11)24(22,23)10-15(21)20-13-4-2-3-12(9-13)16(17,18)19/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4982 kcal/mol

Physical Properties
Molecular Weight: 357.352 g/mol	logS: -5.05247	SlogP: 3.73772	Reactive groups: 0

Topological Properties
Globularity: 0.035024	Sterimol/B1: 2.80636	Sterimol/B2: 3.26185	Sterimol/B3: 4.36275
Sterimol/B4: 5.12879	Sterimol/L: 18.6964

Surface and Volume Properties
Accessible surface: 573.434	Positive charged surface: 253.438	Negative charged surface: 319.997	Volume: 293.875
Hydrophobic surface: 375.854	Hydrophilic surface: 197.58

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.