MMsINC Database Search


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MMsINC code: MMs01373620

Type: Neutral
Formula: C₁₇H₁₄BrNOS

SMILES:

Brc1ccccc1-c1nc(sc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C17H14BrNOS/c1-2-20-13-9-7-12(8-10-13)17-19-16(11-21-17)14-5-3-4-6-15(14)18/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2121 kcal/mol

Physical Properties
Molecular Weight: 360.275 g/mol	logS: -6.80333	SlogP: 5.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0237483	Sterimol/B1: 2.81517	Sterimol/B2: 3.24318	Sterimol/B3: 4.33858
Sterimol/B4: 6.31662	Sterimol/L: 17.2505

Surface and Volume Properties
Accessible surface: 556.159	Positive charged surface: 273.421	Negative charged surface: 282.738	Volume: 303.625
Hydrophobic surface: 515.511	Hydrophilic surface: 40.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.