MMsINC Database Search


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MMsINC code: MMs00575745

Type: Neutral
Formula: C₁₄H₁₂FNO₃S

SMILES:

s1cccc1C(=O)NC(CC(O)=O)c1ccc(F)cc1

InChI:

InChI=1/C14H12FNO3S/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.77 kcal/mol

Physical Properties
Molecular Weight: 293.318 g/mol	logS: -3.27832	SlogP: 2.9285	Reactive groups: 0

Topological Properties
Globularity: 0.146188	Sterimol/B1: 3.22181	Sterimol/B2: 3.36584	Sterimol/B3: 4.01872
Sterimol/B4: 7.92217	Sterimol/L: 13.2246

Surface and Volume Properties
Accessible surface: 499.838	Positive charged surface: 233.856	Negative charged surface: 265.983	Volume: 254.875
Hydrophobic surface: 383.36	Hydrophilic surface: 116.478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00575746
CHEMBLOCK-ZINC04743862