MMsINC Database Search


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MMsINC code: MMs00421591

Type: Neutral
Formula: C₁₅H₁₂FNO₂S

SMILES:

s1c2cc(n(c2cc1C)Cc1ccc(F)cc1)C(O)=O

InChI:

InChI=1/C15H12FNO2S/c1-9-6-12-14(20-9)7-13(15(18)19)17(12)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4968 kcal/mol

Physical Properties
Molecular Weight: 289.33 g/mol	logS: -3.68993	SlogP: 4.16322	Reactive groups: 0

Topological Properties
Globularity: 0.107266	Sterimol/B1: 3.33022	Sterimol/B2: 3.71505	Sterimol/B3: 4.28374
Sterimol/B4: 6.798	Sterimol/L: 12.7658

Surface and Volume Properties
Accessible surface: 476.454	Positive charged surface: 233.302	Negative charged surface: 243.152	Volume: 255.875
Hydrophobic surface: 383.558	Hydrophilic surface: 92.896

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

MMs00421592
ASINEX-ZINC04982338