MMsINC Database Search


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MMsINC code: MMs02100337

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅S

SMILES:

S(=O)(=O)(CC(O)(C(=O)Nc1ccc(cc1)C(F)(F)F)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H18F3NO5S/c1-17(24,11-28(25,26)15-9-7-14(27-2)8-10-15)16(23)22-13-5-3-12(4-6-13)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)=109.507 kcal/mol

Physical Properties
Molecular Weight: 417.404 g/mol	logS: -4.7536	SlogP: 3.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0475586	Sterimol/B1: 2.12641	Sterimol/B2: 3.38884	Sterimol/B3: 4.32581
Sterimol/B4: 7.42636	Sterimol/L: 19.6843

Surface and Volume Properties
Accessible surface: 637.48	Positive charged surface: 317.848	Negative charged surface: 319.632	Volume: 343.25
Hydrophobic surface: 402.088	Hydrophilic surface: 235.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.