MMsINC Database Search


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MMsINC code: MMs01263938

Type: Neutral
Formula: C₁₈H₁₃FO₂S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OCc1ccccc1F)=O

InChI:

InChI=1/C18H13FO2S2/c19-16-7-2-1-5-13(16)12-21-18(20)15(17-8-4-10-23-17)11-14-6-3-9-22-14/h1-11H,12H2/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8639 kcal/mol

Physical Properties
Molecular Weight: 344.43 g/mol	logS: -5.72614	SlogP: 5.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0226027	Sterimol/B1: 3.41651	Sterimol/B2: 3.72129	Sterimol/B3: 3.99123
Sterimol/B4: 6.05805	Sterimol/L: 16.9169

Surface and Volume Properties
Accessible surface: 557.351	Positive charged surface: 265.598	Negative charged surface: 291.753	Volume: 305.25
Hydrophobic surface: 517.676	Hydrophilic surface: 39.675

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.