MMsINC Database Search


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MMsINC code: MMs02774751

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1cc(Nc2scc(n2)-c2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2383 kcal/mol

Physical Properties
Molecular Weight: 332.225 g/mol	logS: -4.6728	SlogP: 4.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0157108	Sterimol/B1: 2.61943	Sterimol/B2: 2.95539	Sterimol/B3: 3.15541
Sterimol/B4: 6.30542	Sterimol/L: 16.3136

Surface and Volume Properties
Accessible surface: 513.824	Positive charged surface: 244.273	Negative charged surface: 269.551	Volume: 267
Hydrophobic surface: 459.921	Hydrophilic surface: 53.903

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.