MMsINC Database Search


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MMsINC code: MMs01322121

Type: Neutral
Formula: C₁₃H₈BrN₃OS₂

SMILES:

Brc1sc(cc1)C(=O)Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C13H8BrN3OS2/c14-11-5-4-10(20-11)12(18)17-13-16-9(7-19-13)8-3-1-2-6-15-8/h1-7H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3364 kcal/mol

Physical Properties
Molecular Weight: 366.263 g/mol	logS: -5.1404	SlogP: 4.2814	Reactive groups: 0

Topological Properties
Globularity: 1.54975e-07	Sterimol/B1: 2.18375	Sterimol/B2: 2.19306	Sterimol/B3: 3.29917
Sterimol/B4: 6.25699	Sterimol/L: 17.6854

Surface and Volume Properties
Accessible surface: 537.198	Positive charged surface: 218.154	Negative charged surface: 319.044	Volume: 276.25
Hydrophobic surface: 461.038	Hydrophilic surface: 76.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.