MMsINC Database Search


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MMsINC code: MMs02804843

Type: Neutral
Formula: C₁₉H₂₀BrFN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2c3cc(F)ccc3[nH]c2C)cc1OCC

InChI:

InChI=1/C19H20BrFN2O3S/c1-3-26-19-11-14(5-6-17(19)20)27(24,25)22-9-8-15-12(2)23-18-7-4-13(21)10-16(15)18/h4-7,10-11,22-23H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9959 kcal/mol

Physical Properties
Molecular Weight: 455.348 g/mol	logS: -5.41848	SlogP: 4.29759	Reactive groups: 0

Topological Properties
Globularity: 0.119213	Sterimol/B1: 2.48191	Sterimol/B2: 4.58421	Sterimol/B3: 6.66788
Sterimol/B4: 6.73179	Sterimol/L: 16.4715

Surface and Volume Properties
Accessible surface: 680.026	Positive charged surface: 342.199	Negative charged surface: 333.176	Volume: 369
Hydrophobic surface: 544.454	Hydrophilic surface: 135.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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.