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MMsINC code: MMs02358612

Type: Neutral
Formula: C₈H₁₁F₃N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C8H11F3N2O5S2/c9-8(10,11)7(18)13-4(6(16)17)2-20-19-1-3(12)5(14)15/h3-4H,1-2,12H2,(H,13,18)(H,14,15)(H,16,17)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6783 kcal/mol

Physical Properties
Molecular Weight: 336.311 g/mol	logS: -2.62482	SlogP: 0.3313	Reactive groups: 1

Topological Properties
Globularity: 0.0747688	Sterimol/B1: 2.74517	Sterimol/B2: 4.18682	Sterimol/B3: 4.55729
Sterimol/B4: 5.24393	Sterimol/L: 14.9743

Surface and Volume Properties
Accessible surface: 500.848	Positive charged surface: 216.33	Negative charged surface: 284.518	Volume: 240.375
Hydrophobic surface: 79.0087	Hydrophilic surface: 421.8393

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02358613
NCID-ZINC01737859