MMsINC Database Search


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MMsINC code: MMs03206589

Type: Neutral
Formula: C₆H₇F₆NO₂S

SMILES:

S(C(F)(F)C(F)(F)C(F)F)CC(N)C(O)=O

InChI:

InChI=1/C6H7F6NO2S/c7-4(8)5(9,10)6(11,12)16-1-2(13)3(14)15/h2,4H,1,13H2,(H,14,15)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7369 kcal/mol

Physical Properties
Molecular Weight: 271.181 g/mol	logS: -2.26037	SlogP: 2.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0633402	Sterimol/B1: 2.93234	Sterimol/B2: 3.10153	Sterimol/B3: 3.3304
Sterimol/B4: 4.02827	Sterimol/L: 12.9103

Surface and Volume Properties
Accessible surface: 398.887	Positive charged surface: 156.056	Negative charged surface: 242.831	Volume: 175.25
Hydrophobic surface: 57.5463	Hydrophilic surface: 341.3407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.