MMsINC Database Search


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MMsINC code: MMs01501901

Type: Neutral
Formula: C₁₄H₁₁BrO₅S₂

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C14H11BrO5S2/c1-22(18,19)10-4-2-9(3-5-10)14(17)20-8-11(16)12-6-7-13(15)21-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9813 kcal/mol

Physical Properties
Molecular Weight: 403.273 g/mol	logS: -5.21487	SlogP: 2.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0195876	Sterimol/B1: 2.06833	Sterimol/B2: 3.09623	Sterimol/B3: 4.24935
Sterimol/B4: 4.9995	Sterimol/L: 19.6443

Surface and Volume Properties
Accessible surface: 575.126	Positive charged surface: 217.048	Negative charged surface: 358.078	Volume: 299.5
Hydrophobic surface: 433.574	Hydrophilic surface: 141.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.