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MMsINC code: MMs03677889

Type: Neutral
Formula: C₁₈H₁₈BrNOS

SMILES:

Brc1cc(C(=S)N2CCCC2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C18H18BrNOS/c19-15-8-9-17(21-13-14-6-2-1-3-7-14)16(12-15)18(22)20-10-4-5-11-20/h1-3,6-9,12H,4-5,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3872 kcal/mol

Physical Properties
Molecular Weight: 376.318 g/mol	logS: -6.35797	SlogP: 5.0658	Reactive groups: 0

Topological Properties
Globularity: 0.153857	Sterimol/B1: 3.77472	Sterimol/B2: 4.46169	Sterimol/B3: 5.16744
Sterimol/B4: 7.97039	Sterimol/L: 13.7062

Surface and Volume Properties
Accessible surface: 598.086	Positive charged surface: 306.439	Negative charged surface: 291.647	Volume: 327.375
Hydrophobic surface: 538.122	Hydrophilic surface: 59.964

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.