MMsINC Database Search


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MMsINC code: MMs01587391

Type: Neutral
Formula: C₁₅H₁₃BrO₃S

SMILES:

Brc1ccc(cc1)C(=O)C(OC(=O)c1sc(cc1)C)C

InChI:

InChI=1/C15H13BrO3S/c1-9-3-8-13(20-9)15(18)19-10(2)14(17)11-4-6-12(16)7-5-11/h3-8,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1339 kcal/mol

Physical Properties
Molecular Weight: 353.236 g/mol	logS: -5.40352	SlogP: 4.24722	Reactive groups: 0

Topological Properties
Globularity: 0.0469198	Sterimol/B1: 2.77153	Sterimol/B2: 3.42151	Sterimol/B3: 4.11017
Sterimol/B4: 5.10903	Sterimol/L: 18.2952

Surface and Volume Properties
Accessible surface: 554.04	Positive charged surface: 228.858	Negative charged surface: 325.183	Volume: 285.25
Hydrophobic surface: 470.806	Hydrophilic surface: 83.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.