MMsINC Database Search


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MMsINC code: MMs02298003

Type: Neutral
Formula: C₇H₁₁F₃O₅S

SMILES:

S(CC1(OCC(O)C(O)C1O)O)C(F)(F)F

InChI:

InChI=1/C7H11F3O5S/c8-7(9,10)16-2-6(14)5(13)4(12)3(11)1-15-6/h3-5,11-14H,1-2H2/t3-,4-,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6144 kcal/mol

Physical Properties
Molecular Weight: 264.22 g/mol	logS: -1.25865	SlogP: -0.5392	Reactive groups: 0

Topological Properties
Globularity: 0.137962	Sterimol/B1: 2.49943	Sterimol/B2: 3.17532	Sterimol/B3: 3.7555
Sterimol/B4: 6.06103	Sterimol/L: 12.2902

Surface and Volume Properties
Accessible surface: 406.152	Positive charged surface: 216.97	Negative charged surface: 189.182	Volume: 190.125
Hydrophobic surface: 110.021	Hydrophilic surface: 296.131

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.