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MMsINC code: MMs00939431

Type: Neutral
Formula: C₁₃H₁₁FO₅S

SMILES:

S(=O)(=O)(Cc1ccccc1F)Cc1oc(cc1)C(O)=O

InChI:

InChI=1/C13H11FO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4752 kcal/mol

Physical Properties
Molecular Weight: 298.29 g/mol	logS: -3.40638	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0689442	Sterimol/B1: 2.097	Sterimol/B2: 3.43847	Sterimol/B3: 4.57325
Sterimol/B4: 4.89947	Sterimol/L: 15.6704

Surface and Volume Properties
Accessible surface: 496.916	Positive charged surface: 253.308	Negative charged surface: 243.608	Volume: 243
Hydrophobic surface: 338.005	Hydrophilic surface: 158.911

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

MMs00939432
CHEMDIV-ZINC04641464