MMsINC Database Search


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MMsINC code: MMs01288544

Type: Neutral
Formula: C₁₉H₁₈BrN₂OS+

SMILES:

Brc1ccc(cc1)-c1n2CCCSc2[n+](c1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18BrN2OS/c1-23-17-9-7-16(8-10-17)22-13-18(14-3-5-15(20)6-4-14)21-11-2-12-24-19(21)22/h3-10,13H,2,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3401 kcal/mol

Physical Properties
Molecular Weight: 402.336 g/mol	logS: -7.08629	SlogP: 4.9651	Reactive groups: 0

Topological Properties
Globularity: 0.0405472	Sterimol/B1: 2.52237	Sterimol/B2: 3.90329	Sterimol/B3: 4.83347
Sterimol/B4: 6.80617	Sterimol/L: 18.6848

Surface and Volume Properties
Accessible surface: 606.185	Positive charged surface: 353.883	Negative charged surface: 252.302	Volume: 344.5
Hydrophobic surface: 540.23	Hydrophilic surface: 65.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.