MMsINC Database Search


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MMsINC code: MMs01861223

Type: Neutral
Formula: C₁₇H₁₃BrO₆S

SMILES:

Brc1cc(\C=C\2/Oc3c(ccc(OS(=O)(=O)C)c3)C/2=O)c(OC)cc1

InChI:

InChI=1/C17H13BrO6S/c1-22-14-6-3-11(18)7-10(14)8-16-17(19)13-5-4-12(9-15(13)23-16)24-25(2,20)21/h3-9H,1-2H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.394 kcal/mol

Physical Properties
Molecular Weight: 425.255 g/mol	logS: -5.96273	SlogP: 3.4123	Reactive groups: 1

Topological Properties
Globularity: 0.0350072	Sterimol/B1: 2.54953	Sterimol/B2: 4.38362	Sterimol/B3: 4.44032
Sterimol/B4: 7.03575	Sterimol/L: 16.7696

Surface and Volume Properties
Accessible surface: 602.399	Positive charged surface: 285.963	Negative charged surface: 316.435	Volume: 323.375
Hydrophobic surface: 471.586	Hydrophilic surface: 130.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.