MMsINC Database Search


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MMsINC code: MMs02679383

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂S

SMILES:

S(Cc1cc(O)nc2c1cccc2)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C18H15FN2O2S/c19-13-5-7-14(8-6-13)20-18(23)11-24-10-12-9-17(22)21-16-4-2-1-3-15(12)16/h1-9H,10-11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5354 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.17958	SlogP: 4.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0690275	Sterimol/B1: 2.49768	Sterimol/B2: 3.80845	Sterimol/B3: 3.84597
Sterimol/B4: 7.89888	Sterimol/L: 17.684

Surface and Volume Properties
Accessible surface: 590.098	Positive charged surface: 321.869	Negative charged surface: 263.825	Volume: 306
Hydrophobic surface: 429.671	Hydrophilic surface: 160.427

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.