MMsINC Database Search


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MMsINC code: MMs02977302

Type: Neutral
Formula: C₂₁H₁₇BrO₆S

SMILES:

Brc1cc(S(Oc2ccc(cc2)C(OCc2ccccc2)=O)(=O)=O)c(OC)cc1

InChI:

InChI=1/C21H17BrO6S/c1-26-19-12-9-17(22)13-20(19)29(24,25)28-18-10-7-16(8-11-18)21(23)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.363 kcal/mol

Physical Properties
Molecular Weight: 477.331 g/mol	logS: -6.77261	SlogP: 4.8488	Reactive groups: 0

Topological Properties
Globularity: 0.0878502	Sterimol/B1: 2.39509	Sterimol/B2: 3.83851	Sterimol/B3: 5.32491
Sterimol/B4: 8.72145	Sterimol/L: 17.8241

Surface and Volume Properties
Accessible surface: 688.552	Positive charged surface: 336.221	Negative charged surface: 352.331	Volume: 381
Hydrophobic surface: 575.932	Hydrophilic surface: 112.62

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: 0

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Ions/Tautomers related molecules: no related molecules available.