MMsINC Database Search


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MMsINC code: MMs00749248

Type: Ionized
Formula: C₁₇H₁₀BrO₂S-

SMILES:

Brc1sc(c(-c2ccccc2)c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H11BrO2S/c18-16-14(17(19)20)13(11-7-3-1-4-8-11)15(21-16)12-9-5-2-6-10-12/h1-10H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.215 kcal/mol

Physical Properties
Molecular Weight: 358.235 g/mol	logS: -7.49169	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.193407	Sterimol/B1: 2.56429	Sterimol/B2: 3.30066	Sterimol/B3: 4.029
Sterimol/B4: 10.198	Sterimol/L: 12.5083

Surface and Volume Properties
Accessible surface: 518.182	Positive charged surface: 199.793	Negative charged surface: 318.389	Volume: 290
Hydrophobic surface: 447.673	Hydrophilic surface: 70.509

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

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:

MMs00749247
CHEMBRIDGE-ZINC03000203