MMsINC Database Search


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MMsINC code: MMs02098076

Type: Neutral
Formula: C₁₈H₁₈F₃NO₄S

SMILES:

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

InChI:

InChI=1/C18H18F3NO4S/c1-12-6-8-15(9-7-12)27(25,26)11-17(2,24)16(23)22-14-5-3-4-13(10-14)18(19,20)21/h3-10,24H,11H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0181 kcal/mol

Physical Properties
Molecular Weight: 401.405 g/mol	logS: -5.17714	SlogP: 3.48872	Reactive groups: 0

Topological Properties
Globularity: 0.0477148	Sterimol/B1: 3.2961	Sterimol/B2: 3.50978	Sterimol/B3: 3.86251
Sterimol/B4: 6.24124	Sterimol/L: 19.5942

Surface and Volume Properties
Accessible surface: 620.18	Positive charged surface: 284.599	Negative charged surface: 335.582	Volume: 332.125
Hydrophobic surface: 399.069	Hydrophilic surface: 221.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.