MMsINC Database Search


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MMsINC code: MMs01508747

Type: Neutral
Formula: C₁₆H₁₃BrO₄S

SMILES:

Brc1ccc(SCC(Oc2ccc(cc2)C(OC)=O)=O)cc1

InChI:

InChI=1/C16H13BrO4S/c1-20-16(19)11-2-6-13(7-3-11)21-15(18)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0105 kcal/mol

Physical Properties
Molecular Weight: 381.246 g/mol	logS: -6.0189	SlogP: 3.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0263732	Sterimol/B1: 2.29118	Sterimol/B2: 3.64088	Sterimol/B3: 3.76981
Sterimol/B4: 3.98043	Sterimol/L: 21.2578

Surface and Volume Properties
Accessible surface: 596.242	Positive charged surface: 297.623	Negative charged surface: 298.619	Volume: 306.5
Hydrophobic surface: 487.587	Hydrophilic surface: 108.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.