MMsINC Database Search


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MMsINC code: MMs01921034

Type: Neutral
Formula: C₁₄H₁₁FO₂S

SMILES:

S(Cc1ccc(F)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C14H11FO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0902 kcal/mol

Physical Properties
Molecular Weight: 262.304 g/mol	logS: -4.43856	SlogP: 4.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0725998	Sterimol/B1: 3.33282	Sterimol/B2: 3.61699	Sterimol/B3: 3.62222
Sterimol/B4: 6.48417	Sterimol/L: 14.4876

Surface and Volume Properties
Accessible surface: 472.679	Positive charged surface: 240.307	Negative charged surface: 232.372	Volume: 236.875
Hydrophobic surface: 362.24	Hydrophilic surface: 110.439

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

MMs01921035
IBS-ZINC05069718