MMsINC Database Search


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MMsINC code: MMs01593179

Type: Neutral
Formula: C₁₅H₁₃FOS

SMILES:

s1c(C)c(cc1C)C(=O)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C15H13FOS/c1-10-8-14(11(2)18-10)15(17)7-6-12-4-3-5-13(16)9-12/h3-9H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7954 kcal/mol

Physical Properties
Molecular Weight: 260.332 g/mol	logS: -4.53902	SlogP: 4.40014	Reactive groups: 1

Topological Properties
Globularity: 0.00797322	Sterimol/B1: 2.06407	Sterimol/B2: 2.51157	Sterimol/B3: 2.51208
Sterimol/B4: 7.41603	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 490.815	Positive charged surface: 228.647	Negative charged surface: 262.168	Volume: 249.375
Hydrophobic surface: 464.647	Hydrophilic surface: 26.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.