MMsINC Database Search


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MMsINC code: MMs00657365

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1ccc(nc1C)NC(=S)NC(=O)COc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.583 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.51255	SlogP: 3.35294	Reactive groups: 0

Topological Properties
Globularity: 0.0052636	Sterimol/B1: 2.08749	Sterimol/B2: 2.49588	Sterimol/B3: 2.51647
Sterimol/B4: 6.83082	Sterimol/L: 19.9588

Surface and Volume Properties
Accessible surface: 603.394	Positive charged surface: 318.808	Negative charged surface: 284.585	Volume: 323.875
Hydrophobic surface: 479.425	Hydrophilic surface: 123.969

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.