MMsINC Database Search


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MMsINC code: MMs01383735

Type: Neutral
Formula: C₁₅H₁₃BrO₃S₂

SMILES:

Brc1sc(cc1)C(=O)COC(=O)CCSc1ccccc1

InChI:

InChI=1/C15H13BrO3S2/c16-14-7-6-13(21-14)12(17)10-19-15(18)8-9-20-11-4-2-1-3-5-11/h1-7H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7261 kcal/mol

Physical Properties
Molecular Weight: 385.302 g/mol	logS: -6.00394	SlogP: 4.4189	Reactive groups: 1

Topological Properties
Globularity: 0.00521597	Sterimol/B1: 2.3739	Sterimol/B2: 2.37725	Sterimol/B3: 3.93186
Sterimol/B4: 5.07465	Sterimol/L: 20.2317

Surface and Volume Properties
Accessible surface: 603.309	Positive charged surface: 254.388	Negative charged surface: 348.922	Volume: 307.5
Hydrophobic surface: 490.402	Hydrophilic surface: 112.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.