MMsINC Database Search


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MMsINC code: MMs00167316

Type: Neutral
Formula: C₁₀H₁₀BrN₃O₂S₂

SMILES:

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

InChI:

InChI=1/C10H10BrN3O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.93768 kcal/mol

Physical Properties
Molecular Weight: 348.245 g/mol	logS: -4.26938	SlogP: 2.66377	Reactive groups: 0

Topological Properties
Globularity: 0.0779727	Sterimol/B1: 3.65131	Sterimol/B2: 3.65615	Sterimol/B3: 5.21905
Sterimol/B4: 5.28339	Sterimol/L: 14.3337

Surface and Volume Properties
Accessible surface: 503.042	Positive charged surface: 209.136	Negative charged surface: 293.906	Volume: 253.125
Hydrophobic surface: 363.625	Hydrophilic surface: 139.417

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.