MMsINC Database Search


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MMsINC code: MMs01261879

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)Nc1ccc(cc1)C(F)(F)F)=O)c1ccccc1

InChI:

InChI=1/C17H15F3N2O5S/c18-17(19,20)12-6-8-13(9-7-12)22-15(23)11-27-16(24)10-21-28(25,26)14-4-2-1-3-5-14/h1-9,21H,10-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3078 kcal/mol

Physical Properties
Molecular Weight: 416.376 g/mol	logS: -4.68401	SlogP: 2.4771	Reactive groups: 1

Topological Properties
Globularity: 0.0380625	Sterimol/B1: 2.51275	Sterimol/B2: 2.89862	Sterimol/B3: 5.19075
Sterimol/B4: 6.9918	Sterimol/L: 19.5906

Surface and Volume Properties
Accessible surface: 649.993	Positive charged surface: 295.163	Negative charged surface: 354.83	Volume: 332.375
Hydrophobic surface: 371.331	Hydrophilic surface: 278.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.