MMsINC Database Search


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MMsINC code: MMs03802776

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1ccc(nc1C)NC(=S)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C16H16BrN3O2S/c1-3-22-12-6-4-5-11(9-12)15(21)20-16(23)19-14-8-7-13(17)10(2)18-14/h4-9H,3H2,1-2H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.483 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.65285	SlogP: 3.67802	Reactive groups: 0

Topological Properties
Globularity: 0.00490852	Sterimol/B1: 2.43381	Sterimol/B2: 2.52711	Sterimol/B3: 2.88264
Sterimol/B4: 6.30194	Sterimol/L: 20.7329

Surface and Volume Properties
Accessible surface: 606.844	Positive charged surface: 323.281	Negative charged surface: 283.563	Volume: 323.5
Hydrophobic surface: 461.56	Hydrophilic surface: 145.284

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.