MMsINC Database Search


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MMsINC code: MMs01266276

Type: Neutral
Formula: C₁₅H₁₃BrO₄S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C15H13BrO4S/c1-19-11-4-2-10(3-5-11)8-15(18)20-9-12(17)13-6-7-14(16)21-13/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3796 kcal/mol

Physical Properties
Molecular Weight: 369.235 g/mol	logS: -5.18603	SlogP: 3.48777	Reactive groups: 1

Topological Properties
Globularity: 0.0408812	Sterimol/B1: 3.21597	Sterimol/B2: 3.93156	Sterimol/B3: 4.2864
Sterimol/B4: 5.54345	Sterimol/L: 18.9061

Surface and Volume Properties
Accessible surface: 582.061	Positive charged surface: 292.99	Negative charged surface: 289.071	Volume: 291.875
Hydrophobic surface: 497.265	Hydrophilic surface: 84.796

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.