MMsINC Database Search


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MMsINC code: MMs01873572

Type: Neutral
Formula: C₂₀H₁₅BrN₂OS

SMILES:

Brc1ccc(cc1)-c1nc(sc1)/C(=C\c1ccc(OCC)cc1)/C#N

InChI:

InChI=1/C20H15BrN2OS/c1-2-24-18-9-3-14(4-10-18)11-16(12-22)20-23-19(13-25-20)15-5-7-17(21)8-6-15/h3-11,13H,2H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.075 kcal/mol

Physical Properties
Molecular Weight: 411.323 g/mol	logS: -6.58373	SlogP: 6.03548	Reactive groups: 0

Topological Properties
Globularity: 0.0586451	Sterimol/B1: 2.43948	Sterimol/B2: 3.07698	Sterimol/B3: 4.30226
Sterimol/B4: 10.7411	Sterimol/L: 16.5022

Surface and Volume Properties
Accessible surface: 639.947	Positive charged surface: 295.102	Negative charged surface: 344.845	Volume: 349.875
Hydrophobic surface: 526.515	Hydrophilic surface: 113.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.