MMsINC Database Search


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MMsINC code: MMs00862988

Type: Neutral
Formula: C₁₁H₁₂BrN₃O₂S₂

SMILES:

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

InChI:

InChI=1/C11H12BrN3O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3267 kcal/mol

Physical Properties
Molecular Weight: 362.272 g/mol	logS: -4.47115	SlogP: 3.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0891356	Sterimol/B1: 2.78532	Sterimol/B2: 4.38916	Sterimol/B3: 4.43369
Sterimol/B4: 6.43773	Sterimol/L: 13.6489

Surface and Volume Properties
Accessible surface: 522.743	Positive charged surface: 219.642	Negative charged surface: 303.101	Volume: 267.875
Hydrophobic surface: 372.412	Hydrophilic surface: 150.331

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.