MMsINC Database Search


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MMsINC code: MMs00146533

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2cc(ccc2)C(F)(F)F)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13F3N2O4S/c18-17(19,20)11-4-3-5-12(10-11)21-15(23)8-9-22-16(24)13-6-1-2-7-14(13)27(22,25)26/h1-7,10H,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.209 kcal/mol

Physical Properties
Molecular Weight: 398.361 g/mol	logS: -4.76137	SlogP: 3.1902	Reactive groups: 0

Topological Properties
Globularity: 0.0412792	Sterimol/B1: 2.29547	Sterimol/B2: 3.97786	Sterimol/B3: 4.36404
Sterimol/B4: 5.64618	Sterimol/L: 19.2731

Surface and Volume Properties
Accessible surface: 601.585	Positive charged surface: 253.461	Negative charged surface: 348.124	Volume: 310.75
Hydrophobic surface: 354.131	Hydrophilic surface: 247.454

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.