MMsINC Database Search


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MMsINC code: MMs03440369

Type: Neutral
Formula: C₁₂H₁₄BrN₃O₂S₂

SMILES:

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

InChI:

InChI=1/C12H14BrN3O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9516 kcal/mol

Physical Properties
Molecular Weight: 376.299 g/mol	logS: -5.29982	SlogP: 3.29987	Reactive groups: 0

Topological Properties
Globularity: 0.0776636	Sterimol/B1: 3.04997	Sterimol/B2: 4.40643	Sterimol/B3: 5.30086
Sterimol/B4: 5.31094	Sterimol/L: 15.3462

Surface and Volume Properties
Accessible surface: 545.638	Positive charged surface: 246.289	Negative charged surface: 299.349	Volume: 288.5
Hydrophobic surface: 396.838	Hydrophilic surface: 148.8

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.