MMsINC Database Search


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MMsINC code: MMs01032005

Type: Neutral
Formula: C₁₈H₁₂FNO₂S

SMILES:

s1c-2c(cc1C(=O)Nc1ccccc1F)COc1c-2cccc1

InChI:

InChI=1/C18H12FNO2S/c19-13-6-2-3-7-14(13)20-18(21)16-9-11-10-22-15-8-4-1-5-12(15)17(11)23-16/h1-9H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.616 kcal/mol

Physical Properties
Molecular Weight: 325.363 g/mol	logS: -6.02448	SlogP: 4.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0132883	Sterimol/B1: 2.26797	Sterimol/B2: 2.48217	Sterimol/B3: 3.09319
Sterimol/B4: 6.80124	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 542.385	Positive charged surface: 272.897	Negative charged surface: 269.488	Volume: 288.25
Hydrophobic surface: 478.44	Hydrophilic surface: 63.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.