MMsINC Database Search


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MMsINC code: MMs00635437

Type: Neutral
Formula: C₁₄H₁₀BrNOS

SMILES:

Brc1cc(ccc1OC)-c1sc2c(n1)cccc2

InChI:

InChI=1/C14H10BrNOS/c1-17-12-7-6-9(8-10(12)15)14-16-11-4-2-3-5-13(11)18-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9563 kcal/mol

Physical Properties
Molecular Weight: 320.21 g/mol	logS: -5.89642	SlogP: 4.7344	Reactive groups: 0

Topological Properties
Globularity: 0.00351938	Sterimol/B1: 2.37359	Sterimol/B2: 2.3768	Sterimol/B3: 3.56006
Sterimol/B4: 5.97817	Sterimol/L: 16.1354

Surface and Volume Properties
Accessible surface: 496.264	Positive charged surface: 247.153	Negative charged surface: 249.112	Volume: 256.875
Hydrophobic surface: 468.198	Hydrophilic surface: 28.066

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.