MMsINC Database Search


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MMsINC code: MMs03356952

Type: Neutral
Formula: C₁₅H₁₅BrOS₂

SMILES:

Brc1ccc(cc1)CSCCCC(=O)c1sccc1

InChI:

InChI=1/C15H15BrOS2/c16-13-7-5-12(6-8-13)11-18-9-1-3-14(17)15-4-2-10-19-15/h2,4-8,10H,1,3,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4652 kcal/mol

Physical Properties
Molecular Weight: 355.32 g/mol	logS: -5.43032	SlogP: 5.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0372071	Sterimol/B1: 3.27907	Sterimol/B2: 3.61871	Sterimol/B3: 3.62577
Sterimol/B4: 3.97187	Sterimol/L: 20.3477

Surface and Volume Properties
Accessible surface: 579.672	Positive charged surface: 263.649	Negative charged surface: 316.024	Volume: 297.75
Hydrophobic surface: 514.148	Hydrophilic surface: 65.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.