MMsINC Database Search


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MMsINC code: MMs02990868

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1ccc(cc1)-c1nc(sc1)Nc1ncccc1

InChI:

InChI=1/C14H10BrN3S/c15-11-6-4-10(5-7-11)12-9-19-14(17-12)18-13-3-1-2-8-16-13/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9272 kcal/mol

Physical Properties
Molecular Weight: 332.225 g/mol	logS: -5.01526	SlogP: 4.7112	Reactive groups: 0

Topological Properties
Globularity: 0.000405252	Sterimol/B1: 2.17962	Sterimol/B2: 2.38429	Sterimol/B3: 3.17413
Sterimol/B4: 4.87325	Sterimol/L: 17.6956

Surface and Volume Properties
Accessible surface: 509.331	Positive charged surface: 236.968	Negative charged surface: 272.363	Volume: 268.25
Hydrophobic surface: 458.052	Hydrophilic surface: 51.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.