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MMsINC code: MMs01369484

Type: Ionized
Formula: C₁₇H₁₇BrNO₅S-

SMILES:

Brc1cc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C17H18BrNO5S/c1-2-24-15-9-8-13(18)11-16(15)25(22,23)19-14(17(20)21)10-12-6-4-3-5-7-12/h3-9,11,14,19H,2,10H2,1H3,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0142 kcal/mol

Physical Properties
Molecular Weight: 427.295 g/mol	logS: -4.7765	SlogP: 1.48727	Reactive groups: 0

Topological Properties
Globularity: 0.51614	Sterimol/B1: 2.64382	Sterimol/B2: 3.58747	Sterimol/B3: 5.99227
Sterimol/B4: 8.64035	Sterimol/L: 12.2284

Surface and Volume Properties
Accessible surface: 547.543	Positive charged surface: 252.168	Negative charged surface: 295.375	Volume: 345.625
Hydrophobic surface: 383.639	Hydrophilic surface: 163.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01369483
ENAMINE-ZINC03319738