MMsINC Database Search


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MMsINC code: MMs00669613

Type: Neutral
Formula: C₁₈H₁₈BrNO₂S

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C(=S)N1CCOCC1

InChI:

InChI=1/C18H18BrNO2S/c19-16-5-1-14(2-6-16)13-22-17-7-3-15(4-8-17)18(23)20-9-11-21-12-10-20/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.09 kcal/mol

Physical Properties
Molecular Weight: 392.317 g/mol	logS: -6.09707	SlogP: 4.3022	Reactive groups: 0

Topological Properties
Globularity: 0.0447894	Sterimol/B1: 2.87617	Sterimol/B2: 3.27659	Sterimol/B3: 3.69214
Sterimol/B4: 6.46363	Sterimol/L: 19.9227

Surface and Volume Properties
Accessible surface: 617.044	Positive charged surface: 327.972	Negative charged surface: 289.073	Volume: 332.125
Hydrophobic surface: 534.653	Hydrophilic surface: 82.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.