MMsINC Database Search


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MMsINC code: MMs00072805

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1ccc(Nc2scc(n2)-c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1719 kcal/mol

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

Topological Properties
Globularity: 0.014166	Sterimol/B1: 2.37883	Sterimol/B2: 2.55767	Sterimol/B3: 3.05049
Sterimol/B4: 5.27008	Sterimol/L: 17.7498

Surface and Volume Properties
Accessible surface: 514.991	Positive charged surface: 241.902	Negative charged surface: 273.088	Volume: 266.25
Hydrophobic surface: 461.088	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.