MMsINC Database Search


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MMsINC code: MMs03172904

Type: Neutral
Formula: C₁₆H₁₂FNO₃S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C16H12FNO3S/c1-11-5-6-12-3-2-4-15(16(12)18-11)21-22(19,20)14-9-7-13(17)8-10-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1962 kcal/mol

Physical Properties
Molecular Weight: 317.34 g/mol	logS: -4.67912	SlogP: 3.45002	Reactive groups: 0

Topological Properties
Globularity: 0.176182	Sterimol/B1: 2.52389	Sterimol/B2: 3.15737	Sterimol/B3: 5.28428
Sterimol/B4: 7.80229	Sterimol/L: 12.1998

Surface and Volume Properties
Accessible surface: 461.41	Positive charged surface: 222.389	Negative charged surface: 235.81	Volume: 267.875
Hydrophobic surface: 383.273	Hydrophilic surface: 78.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.