MMsINC Database Search


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MMsINC code: MMs01403185

Type: Neutral
Formula: C₁₆H₉BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C16H9BrO5S/c17-15-6-5-14(23-15)11(19)8-21-16(20)13-7-10(18)9-3-1-2-4-12(9)22-13/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0238 kcal/mol

Physical Properties
Molecular Weight: 393.213 g/mol	logS: -6.49633	SlogP: 3.3957	Reactive groups: 1

Topological Properties
Globularity: 0.00197747	Sterimol/B1: 2.30117	Sterimol/B2: 2.30193	Sterimol/B3: 3.49724
Sterimol/B4: 5.92448	Sterimol/L: 19.355

Surface and Volume Properties
Accessible surface: 577.338	Positive charged surface: 229.298	Negative charged surface: 348.039	Volume: 296.375
Hydrophobic surface: 454.757	Hydrophilic surface: 122.581

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.