MMsINC Database Search


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MMsINC code: MMs03422717

Type: Neutral
Formula: C₁₈H₁₇BrFNO₂S

SMILES:

Brc1cc(C(=S)N2CCOCC2)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H17BrFNO2S/c19-14-3-6-17(23-12-13-1-4-15(20)5-2-13)16(11-14)18(24)21-7-9-22-10-8-21/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.556 kcal/mol

Physical Properties
Molecular Weight: 410.307 g/mol	logS: -6.39205	SlogP: 4.4413	Reactive groups: 0

Topological Properties
Globularity: 0.135468	Sterimol/B1: 2.72476	Sterimol/B2: 4.84457	Sterimol/B3: 6.41127
Sterimol/B4: 7.31265	Sterimol/L: 13.5841

Surface and Volume Properties
Accessible surface: 607.645	Positive charged surface: 311.487	Negative charged surface: 296.158	Volume: 336.125
Hydrophobic surface: 534.853	Hydrophilic surface: 72.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.