MMsINC Database Search


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MMsINC code: MMs03959379

Type: Neutral
Formula: C₁₉H₂₀BrNOS

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C(=S)N1CCCCC1

InChI:

InChI=1/C19H20BrNOS/c20-17-8-4-15(5-9-17)14-22-18-10-6-16(7-11-18)19(23)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.071 kcal/mol

Physical Properties
Molecular Weight: 390.345 g/mol	logS: -6.55974	SlogP: 5.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0433931	Sterimol/B1: 2.91745	Sterimol/B2: 2.99003	Sterimol/B3: 3.67273
Sterimol/B4: 6.73285	Sterimol/L: 19.9331

Surface and Volume Properties
Accessible surface: 624.306	Positive charged surface: 322.714	Negative charged surface: 301.593	Volume: 341.875
Hydrophobic surface: 556.18	Hydrophilic surface: 68.126

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.