MMsINC Database Search


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MMsINC code: MMs02319960

Type: Neutral
Formula: C₁₂H₁₃BrN₄O₂S

SMILES:

Brc1c(nc(nc1C)NS(=O)(=O)c1ccc(N)cc1)C

InChI:

InChI=1/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1645 kcal/mol

Physical Properties
Molecular Weight: 357.232 g/mol	logS: -3.98937	SlogP: 2.23894	Reactive groups: 0

Topological Properties
Globularity: 0.119324	Sterimol/B1: 2.29602	Sterimol/B2: 3.4613	Sterimol/B3: 4.18466
Sterimol/B4: 7.79028	Sterimol/L: 13.4933

Surface and Volume Properties
Accessible surface: 497.825	Positive charged surface: 249.057	Negative charged surface: 248.768	Volume: 268.625
Hydrophobic surface: 327.678	Hydrophilic surface: 170.147

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.