MMsINC Database Search


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MMsINC code: MMs01490476

Type: Neutral
Formula: C₁₄H₁₁BrO₄S

SMILES:

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

InChI:

InChI=1/C14H11BrO4S/c1-18-10-4-2-9(3-5-10)14(17)19-8-11(16)12-6-7-13(15)20-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9177 kcal/mol

Physical Properties
Molecular Weight: 355.208 g/mol	logS: -5.12456	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.00502807	Sterimol/B1: 2.37464	Sterimol/B2: 2.37895	Sterimol/B3: 2.52004
Sterimol/B4: 5.8786	Sterimol/L: 19.1807

Surface and Volume Properties
Accessible surface: 554.55	Positive charged surface: 258.877	Negative charged surface: 295.673	Volume: 277.125
Hydrophobic surface: 469.249	Hydrophilic surface: 85.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.