MMsINC Database Search


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MMsINC code: MMs00576786

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂S

SMILES:

S1N(CC(=O)NCc2ccccc2)C(=O)c2c1cc(F)cc2

InChI:

InChI=1/C16H13FN2O2S/c17-12-6-7-13-14(8-12)22-19(16(13)21)10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7749 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -4.94263	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0299862	Sterimol/B1: 3.20573	Sterimol/B2: 3.31123	Sterimol/B3: 3.81987
Sterimol/B4: 4.01387	Sterimol/L: 18.4924

Surface and Volume Properties
Accessible surface: 553.828	Positive charged surface: 284.045	Negative charged surface: 269.783	Volume: 279.5
Hydrophobic surface: 464.584	Hydrophilic surface: 89.244

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.