MMsINC Database Search


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MMsINC code: MMs01831495

Type: Neutral
Formula: C₁₉H₁₄BrN₂S+

SMILES:

Brc1sc(cc1)-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H13BrN2S/c20-16-12-11-15(23-16)19-21-17(13-7-3-1-4-8-13)18(22-19)14-9-5-2-6-10-14/h1-12H,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4138 kcal/mol

Physical Properties
Molecular Weight: 382.305 g/mol	logS: -8.46493	SlogP: 5.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0666051	Sterimol/B1: 2.63417	Sterimol/B2: 2.99428	Sterimol/B3: 3.69677
Sterimol/B4: 9.44648	Sterimol/L: 15.3562

Surface and Volume Properties
Accessible surface: 591.565	Positive charged surface: 274.902	Negative charged surface: 316.663	Volume: 326.625
Hydrophobic surface: 550.642	Hydrophilic surface: 40.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01831496
IBS-ZINC02319936