MMsINC Database Search


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MMsINC code: MMs03650584

Type: Neutral
Formula: C₂₂H₁₇BrN₂OS

SMILES:

Br\C(=C/c1ccccc1)\C(=C\c1scc(n1)-c1ccc(OCC)cc1)\C#N

InChI:

InChI=1/C22H17BrN2OS/c1-2-26-19-10-8-17(9-11-19)21-15-27-22(25-21)13-18(14-24)20(23)12-16-6-4-3-5-7-16/h3-13,15H,2H2,1H3/b18-13+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.608 kcal/mol

Physical Properties
Molecular Weight: 437.361 g/mol	logS: -7.15824	SlogP: 6.66068	Reactive groups: 0

Topological Properties
Globularity: 0.0207658	Sterimol/B1: 3.22175	Sterimol/B2: 3.68001	Sterimol/B3: 4.53327
Sterimol/B4: 6.61298	Sterimol/L: 20.4719

Surface and Volume Properties
Accessible surface: 662.537	Positive charged surface: 329.201	Negative charged surface: 333.336	Volume: 377.625
Hydrophobic surface: 590.59	Hydrophilic surface: 71.947

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.