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MMsINC code: MMs00902071

Type: Ionized
Formula: C₁₇H₁₅BrNO₃S-

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)/p-1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1548 kcal/mol

Physical Properties
Molecular Weight: 393.281 g/mol	logS: -5.31179	SlogP: 2.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0800117	Sterimol/B1: 3.40917	Sterimol/B2: 3.71231	Sterimol/B3: 4.09262
Sterimol/B4: 9.08215	Sterimol/L: 14.2927

Surface and Volume Properties
Accessible surface: 571.984	Positive charged surface: 257.686	Negative charged surface: 314.298	Volume: 322.875
Hydrophobic surface: 445.336	Hydrophilic surface: 126.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00902070
CHEMDIV-ZINC03013687