MMsINC Database Search


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MMsINC code: MMs03831230

Type: Neutral
Formula: C₂₀H₂₂BrNOS

SMILES:

Brc1ccc(cc1)COc1ccccc1C(=S)N1CCC(CC1)C

InChI:

InChI=1/C20H22BrNOS/c1-15-10-12-22(13-11-15)20(24)18-4-2-3-5-19(18)23-14-16-6-8-17(21)9-7-16/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.549 kcal/mol

Physical Properties
Molecular Weight: 404.372 g/mol	logS: -7.07496	SlogP: 5.7019	Reactive groups: 0

Topological Properties
Globularity: 0.127613	Sterimol/B1: 2.87158	Sterimol/B2: 4.61735	Sterimol/B3: 6.17529
Sterimol/B4: 8.59727	Sterimol/L: 15.2663

Surface and Volume Properties
Accessible surface: 637.338	Positive charged surface: 339.185	Negative charged surface: 298.153	Volume: 360.125
Hydrophobic surface: 555.515	Hydrophilic surface: 81.823

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.