MMsINC Database Search


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MMsINC code: MMs03888834

Type: Neutral
Formula: C₁₈H₁₈BrNOS

SMILES:

Brc1ccc(cc1)COc1ccccc1C(=S)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2336 kcal/mol

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

Topological Properties
Globularity: 0.15241	Sterimol/B1: 2.92692	Sterimol/B2: 3.61164	Sterimol/B3: 5.35035
Sterimol/B4: 9.07677	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 602.873	Positive charged surface: 310.979	Negative charged surface: 291.894	Volume: 329.5
Hydrophobic surface: 539.726	Hydrophilic surface: 63.147

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.