MMsINC Database Search


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MMsINC code: MMs02634980

Type: Neutral
Formula: C₁₄H₁₇BrOS

SMILES:

Brc1ccc(cc1)C(=O)CSC1CCCCC1

InChI:

InChI=1/C14H17BrOS/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3257 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -5.2432	SlogP: 4.6977	Reactive groups: 0

Topological Properties
Globularity: 0.0357361	Sterimol/B1: 2.85899	Sterimol/B2: 2.91103	Sterimol/B3: 3.45651
Sterimol/B4: 5.20932	Sterimol/L: 16.5995

Surface and Volume Properties
Accessible surface: 513.642	Positive charged surface: 276.16	Negative charged surface: 237.482	Volume: 268.625
Hydrophobic surface: 454.775	Hydrophilic surface: 58.867

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.