MMsINC Database Search


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MMsINC code: MMs00895273

Type: Neutral
Formula: C₁₉H₂₂BrNO₃S

SMILES:

Brc1ccc(S(=O)(=O)CCC(=O)NC(CCc2ccccc2)C)cc1

InChI:

InChI=1/C19H22BrNO3S/c1-15(7-8-16-5-3-2-4-6-16)21-19(22)13-14-25(23,24)18-11-9-17(20)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3444 kcal/mol

Physical Properties
Molecular Weight: 424.359 g/mol	logS: -5.0288	SlogP: 3.75037	Reactive groups: 0

Topological Properties
Globularity: 0.0517762	Sterimol/B1: 2.05485	Sterimol/B2: 4.08903	Sterimol/B3: 4.28153
Sterimol/B4: 7.24899	Sterimol/L: 21.4835

Surface and Volume Properties
Accessible surface: 682.146	Positive charged surface: 337.004	Negative charged surface: 345.142	Volume: 364.25
Hydrophobic surface: 571.549	Hydrophilic surface: 110.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.