MMsINC Database Search


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MMsINC code: MMs01977676

Type: Neutral
Formula: C₁₅H₁₁FO₃S

SMILES:

S(CC(=O)c1ccc(F)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H11FO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8264 kcal/mol

Physical Properties
Molecular Weight: 290.314 g/mol	logS: -4.76991	SlogP: 3.4989	Reactive groups: 0

Topological Properties
Globularity: 0.00337287	Sterimol/B1: 2.37294	Sterimol/B2: 2.37715	Sterimol/B3: 2.86751
Sterimol/B4: 6.36397	Sterimol/L: 15.4139

Surface and Volume Properties
Accessible surface: 495.985	Positive charged surface: 241.612	Negative charged surface: 254.373	Volume: 252.25
Hydrophobic surface: 352.382	Hydrophilic surface: 143.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01977677
IFLAB-ZINC00239515