MMsINC Database Search


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MMsINC code: MMs01687153

Type: Neutral
Formula: C₁₆H₁₂FNO₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)c(O)ccc2)c1ccccc1F

InChI:

InChI=1/C16H12FNO3S/c17-13-7-1-2-10-16(13)22(20,21)18-14-8-3-6-12-11(14)5-4-9-15(12)19/h1-10,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6845 kcal/mol

Physical Properties
Molecular Weight: 317.34 g/mol	logS: -4.85763	SlogP: 3.4853	Reactive groups: 0

Topological Properties
Globularity: 0.235271	Sterimol/B1: 2.73152	Sterimol/B2: 2.96761	Sterimol/B3: 5.05385
Sterimol/B4: 6.68163	Sterimol/L: 12.5883

Surface and Volume Properties
Accessible surface: 481.57	Positive charged surface: 250.568	Negative charged surface: 225.59	Volume: 269.125
Hydrophobic surface: 357.88	Hydrophilic surface: 123.69

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: no related molecules available.