MMsINC Database Search


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MMsINC code: MMs02765707

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H17F3N2O4S/c1-12(24)13-6-5-7-14(10-13)23(28(2,26)27)11-17(25)22-16-9-4-3-8-15(16)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.27 kcal/mol

Physical Properties
Molecular Weight: 414.404 g/mol	logS: -4.66369	SlogP: 3.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0870451	Sterimol/B1: 2.435	Sterimol/B2: 3.27501	Sterimol/B3: 4.59489
Sterimol/B4: 10.7843	Sterimol/L: 14.9276

Surface and Volume Properties
Accessible surface: 603.69	Positive charged surface: 268.24	Negative charged surface: 335.45	Volume: 338.375
Hydrophobic surface: 395.809	Hydrophilic surface: 207.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.