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MMsINC code: MMs00634424

Type: Neutral
Formula: C₁₃H₁₆BrNOS

SMILES:

Brc1cc(C(=S)N2CCCC2)c(OCC)cc1

InChI:

InChI=1/C13H16BrNOS/c1-2-16-12-6-5-10(14)9-11(12)13(17)15-7-3-4-8-15/h5-6,9H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5169 kcal/mol

Physical Properties
Molecular Weight: 314.247 g/mol	logS: -4.91728	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.163021	Sterimol/B1: 2.03635	Sterimol/B2: 3.93776	Sterimol/B3: 5.16266
Sterimol/B4: 10.3822	Sterimol/L: 11.1532

Surface and Volume Properties
Accessible surface: 511.22	Positive charged surface: 282.585	Negative charged surface: 228.635	Volume: 265.75
Hydrophobic surface: 428.785	Hydrophilic surface: 82.435

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.