MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02727468

Type: Neutral
Formula: C₁₈H₁₈BrNOS

SMILES:

Brc1cc(ccc1OCc1ccccc1)C(=S)N1CCCC1

InChI:

InChI=1/C18H18BrNOS/c19-16-12-15(18(22)20-10-4-5-11-20)8-9-17(16)21-13-14-6-2-1-3-7-14/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)=94.5186 kcal/mol

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

Topological Properties
Globularity: 0.0421962	Sterimol/B1: 3.33418	Sterimol/B2: 3.52044	Sterimol/B3: 4.00582
Sterimol/B4: 6.20891	Sterimol/L: 18.198

Surface and Volume Properties
Accessible surface: 600.228	Positive charged surface: 310.431	Negative charged surface: 289.797	Volume: 329.125
Hydrophobic surface: 533.729	Hydrophilic surface: 66.499

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.