MMsINC Database Search


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MMsINC code: MMs01462304

Type: Neutral
Formula: C₁₈H₁₅FO₂S

SMILES:

S(CC1=CC(Oc2c1ccc(C)c2C)=O)c1ccccc1F

InChI:

InChI=1/C18H15FO2S/c1-11-7-8-14-13(9-17(20)21-18(14)12(11)2)10-22-16-6-4-3-5-15(16)19/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4188 kcal/mol

Physical Properties
Molecular Weight: 314.38 g/mol	logS: -6.5257	SlogP: 4.53724	Reactive groups: 0

Topological Properties
Globularity: 0.0543868	Sterimol/B1: 2.29069	Sterimol/B2: 3.37263	Sterimol/B3: 4.34378
Sterimol/B4: 8.41269	Sterimol/L: 15.844

Surface and Volume Properties
Accessible surface: 537.823	Positive charged surface: 278.511	Negative charged surface: 259.312	Volume: 290.875
Hydrophobic surface: 451.16	Hydrophilic surface: 86.663

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.