MMsINC Database Search


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MMsINC code: MMs00847236

Type: Neutral
Formula: C₁₆H₉F₂NO₂S

SMILES:

S(c1ccc(F)cc1F)c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C16H9F2NO2S/c17-9-5-6-14(12(18)7-9)22-15-8-11(16(20)21)10-3-1-2-4-13(10)19-15/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7952 kcal/mol

Physical Properties
Molecular Weight: 317.315 g/mol	logS: -5.6893	SlogP: 4.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0681307	Sterimol/B1: 3.01543	Sterimol/B2: 3.34627	Sterimol/B3: 4.0819
Sterimol/B4: 7.34493	Sterimol/L: 13.8835

Surface and Volume Properties
Accessible surface: 492.82	Positive charged surface: 227.882	Negative charged surface: 260.188	Volume: 263.25
Hydrophobic surface: 359.51	Hydrophilic surface: 133.31

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

MMs00847237
CHEMDIV-ZINC00259944