MMsINC Database Search


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MMsINC code: MMs00679777

Type: Neutral
Formula: C₁₆H₁₆BrN₃O₂S

SMILES:

Brc1cc(ccc1OCC)C(=O)NC(=S)Nc1nccc(c1)C

InChI:

InChI=1/C16H16BrN3O2S/c1-3-22-13-5-4-11(9-12(13)17)15(21)20-16(23)19-14-8-10(2)6-7-18-14/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)=122.165 kcal/mol

Physical Properties
Molecular Weight: 394.293 g/mol	logS: -5.81338	SlogP: 3.67802	Reactive groups: 0

Topological Properties
Globularity: 0.004496	Sterimol/B1: 2.53143	Sterimol/B2: 2.57399	Sterimol/B3: 4.8116
Sterimol/B4: 5.06176	Sterimol/L: 20.444

Surface and Volume Properties
Accessible surface: 614.24	Positive charged surface: 340.438	Negative charged surface: 273.802	Volume: 322.75
Hydrophobic surface: 469.399	Hydrophilic surface: 144.841

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.