MMsINC Database Search


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MMsINC code: MMs03206593

Type: Neutral
Formula: C₆H₇F₆NO₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9713 kcal/mol

Physical Properties
Molecular Weight: 271.181 g/mol	logS: -2.4356	SlogP: 2.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0673622	Sterimol/B1: 3.02992	Sterimol/B2: 3.10642	Sterimol/B3: 3.34012
Sterimol/B4: 4.02325	Sterimol/L: 12.8991

Surface and Volume Properties
Accessible surface: 398.562	Positive charged surface: 153.816	Negative charged surface: 244.746	Volume: 176.25
Hydrophobic surface: 58.9965	Hydrophilic surface: 339.5655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.