MMsINC Database Search


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MMsINC code: MMs02522259

Type: Neutral
Formula: C₁₂H₁₃BrN₆O₃S

SMILES:

Brc1ccc(nc1)NS(=O)(=O)NC(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C12H13BrN6O3S/c1-7-5-8(2)16-11(15-7)17-12(20)19-23(21,22)18-10-4-3-9(13)6-14-10/h3-6H,1-2H3,(H,14,18)(H2,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-64.3563 kcal/mol

Physical Properties
Molecular Weight: 401.245 g/mol	logS: -3.44732	SlogP: 1.72934	Reactive groups: 0

Topological Properties
Globularity: 0.150707	Sterimol/B1: 2.20827	Sterimol/B2: 3.51843	Sterimol/B3: 5.78325
Sterimol/B4: 7.41231	Sterimol/L: 15.3028

Surface and Volume Properties
Accessible surface: 592.48	Positive charged surface: 312.301	Negative charged surface: 280.179	Volume: 297.875
Hydrophobic surface: 413.051	Hydrophilic surface: 179.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.