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MMsINC code: MMs00902069

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7199 kcal/mol

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

Topological Properties
Globularity: 0.0905861	Sterimol/B1: 3.20782	Sterimol/B2: 3.71761	Sterimol/B3: 3.73712
Sterimol/B4: 8.5646	Sterimol/L: 15.7956

Surface and Volume Properties
Accessible surface: 590.212	Positive charged surface: 265.933	Negative charged surface: 324.279	Volume: 322
Hydrophobic surface: 443.499	Hydrophilic surface: 146.713

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:

MMs00902068
CHEMDIV-ZINC03013685