MMsINC Database Search


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MMsINC code: MMs02977966

Type: Neutral
Formula: C₂₀H₁₅BrO₅S

SMILES:

Brc1ccc(S(Oc2ccc(cc2)C(OCc2ccccc2)=O)(=O)=O)cc1

InChI:

InChI=1/C20H15BrO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5533 kcal/mol

Physical Properties
Molecular Weight: 447.305 g/mol	logS: -6.72223	SlogP: 4.8402	Reactive groups: 0

Topological Properties
Globularity: 0.0615536	Sterimol/B1: 3.39075	Sterimol/B2: 3.98677	Sterimol/B3: 5.12596
Sterimol/B4: 7.70497	Sterimol/L: 15.9967

Surface and Volume Properties
Accessible surface: 648.304	Positive charged surface: 278.426	Negative charged surface: 369.878	Volume: 356.375
Hydrophobic surface: 533.979	Hydrophilic surface: 114.325

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.