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MMsINC code: MMs00902072

Type: Neutral
Formula: C₁₇H₁₆BrNO₃S

SMILES:

Brc1ccc(cc1)COc1ccccc1C1SCC(N1)C(O)=O

InChI:

InChI=1/C17H16BrNO3S/c18-12-7-5-11(6-8-12)9-22-15-4-2-1-3-13(15)16-19-14(10-23-16)17(20)21/h1-8,14,16,19H,9-10H2,(H,20,21)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.015 kcal/mol

Physical Properties
Molecular Weight: 394.289 g/mol	logS: -5.05134	SlogP: 4.1782	Reactive groups: 0

Topological Properties
Globularity: 0.079578	Sterimol/B1: 2.89017	Sterimol/B2: 3.55493	Sterimol/B3: 3.68827
Sterimol/B4: 9.05226	Sterimol/L: 16.0438

Surface and Volume Properties
Accessible surface: 589.977	Positive charged surface: 300.111	Negative charged surface: 289.866	Volume: 318.875
Hydrophobic surface: 458.964	Hydrophilic surface: 131.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00902073
CHEMDIV-ZINC03013689