MMsINC Database Search


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MMsINC code: MMs00110429

Type: Neutral
Formula: C₉H₈BrN₃O₂S₂

SMILES:

Brc1ccc(S(=O)(=O)Nc2sc(nn2)C)cc1

InChI:

InChI=1/C9H8BrN3O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8119 kcal/mol

Physical Properties
Molecular Weight: 334.218 g/mol	logS: -4.06761	SlogP: 2.40982	Reactive groups: 0

Topological Properties
Globularity: 0.104735	Sterimol/B1: 2.90864	Sterimol/B2: 4.24631	Sterimol/B3: 4.43418
Sterimol/B4: 6.03495	Sterimol/L: 13.1185

Surface and Volume Properties
Accessible surface: 470.694	Positive charged surface: 168.041	Negative charged surface: 302.653	Volume: 235.75
Hydrophobic surface: 352.223	Hydrophilic surface: 118.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.