MMsINC Database Search


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MMsINC code: MMs02334707

Type: Neutral
Formula: C₁₀H₉BrN₄O₂S

SMILES:

Brc1cnc(nc1)NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C10H9BrN4O2S/c11-7-5-13-10(14-6-7)15-18(16,17)9-3-1-8(12)2-4-9/h1-6H,12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.79643 kcal/mol

Physical Properties
Molecular Weight: 329.178 g/mol	logS: -3.36259	SlogP: 1.6221	Reactive groups: 0

Topological Properties
Globularity: 0.107262	Sterimol/B1: 2.26933	Sterimol/B2: 4.73155	Sterimol/B3: 4.75407
Sterimol/B4: 5.87058	Sterimol/L: 12.6759

Surface and Volume Properties
Accessible surface: 463.093	Positive charged surface: 225.684	Negative charged surface: 237.409	Volume: 237.875
Hydrophobic surface: 287.033	Hydrophilic surface: 176.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.