MMsINC Database Search


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MMsINC code: MMs00876267

Type: Neutral
Formula: C₂₀H₁₅FN₂O₂S

SMILES:

s1cccc1C(=O)N1CC(=O)Nc2c(cc(F)cc2)C1c1ccccc1

InChI:

InChI=1/C20H15FN2O2S/c21-14-8-9-16-15(11-14)19(13-5-2-1-3-6-13)23(12-18(24)22-16)20(25)17-7-4-10-26-17/h1-11,19H,12H2,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.13 kcal/mol

Physical Properties
Molecular Weight: 366.416 g/mol	logS: -5.4134	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.493103	Sterimol/B1: 2.65225	Sterimol/B2: 3.29853	Sterimol/B3: 6.65073
Sterimol/B4: 8.78363	Sterimol/L: 12.9291

Surface and Volume Properties
Accessible surface: 544.27	Positive charged surface: 244.05	Negative charged surface: 300.22	Volume: 319.125
Hydrophobic surface: 444.669	Hydrophilic surface: 99.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.