MMsINC Database Search


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MMsINC code: MMs00701004

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1ccc(nc1)NC(=S)NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H16BrN3O2S/c1-2-9-22-13-6-3-11(4-7-13)15(21)20-16(23)19-14-8-5-12(17)10-18-14/h3-8,10H,2,9H2,1H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.685 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.54123	SlogP: 3.7597	Reactive groups: 0

Topological Properties
Globularity: 0.00465612	Sterimol/B1: 2.41279	Sterimol/B2: 2.45095	Sterimol/B3: 2.51881
Sterimol/B4: 6.59415	Sterimol/L: 21.8209

Surface and Volume Properties
Accessible surface: 624.859	Positive charged surface: 333.988	Negative charged surface: 290.871	Volume: 324.375
Hydrophobic surface: 474.978	Hydrophilic surface: 149.881

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.