MMsINC Database Search


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MMsINC code: MMs00516697

Type: Neutral
Formula: C₂₁H₁₆FNO₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CCOc1ccccc1F)cccc2

InChI:

InChI=1/C21H16FNO2S/c22-17-7-2-4-9-19(17)25-12-11-23-14-16(15-6-1-3-8-18(15)23)21(24)20-10-5-13-26-20/h1-10,13-14H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.305 kcal/mol

Physical Properties
Molecular Weight: 365.428 g/mol	logS: -5.58797	SlogP: 5.4183	Reactive groups: 0

Topological Properties
Globularity: 0.0794663	Sterimol/B1: 2.45263	Sterimol/B2: 3.92524	Sterimol/B3: 4.21908
Sterimol/B4: 10.6268	Sterimol/L: 16.5468

Surface and Volume Properties
Accessible surface: 613.712	Positive charged surface: 293.76	Negative charged surface: 314.108	Volume: 336.5
Hydrophobic surface: 567.824	Hydrophilic surface: 45.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.