MMsINC Database Search


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MMsINC code: MMs03031840

Type: Neutral
Formula: C₁₂H₁₃BrN₄O₂S

SMILES:

Brc1c(nc(nc1NS(=O)(=O)c1ccc(N)cc1)C)C

InChI:

InChI=1/C12H13BrN4O2S/c1-7-11(13)12(16-8(2)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)=27.6725 kcal/mol

Physical Properties
Molecular Weight: 357.232 g/mol	logS: -3.37779	SlogP: 2.23894	Reactive groups: 0

Topological Properties
Globularity: 0.17218	Sterimol/B1: 2.53672	Sterimol/B2: 4.88486	Sterimol/B3: 5.09981
Sterimol/B4: 6.05053	Sterimol/L: 13.2356

Surface and Volume Properties
Accessible surface: 505.948	Positive charged surface: 247.74	Negative charged surface: 258.207	Volume: 272
Hydrophobic surface: 346.553	Hydrophilic surface: 159.395

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.