MMsINC Database Search


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MMsINC code: MMs02957305

Type: Neutral
Formula: C₂₂H₂₀BrN₃OS

SMILES:

Brc1ccc(cc1)-c1nc(sc1)/C(=C\Nc1ccc(OCCCC)cc1)/C#N

InChI:

InChI=1/C22H20BrN3OS/c1-2-3-12-27-20-10-8-19(9-11-20)25-14-17(13-24)22-26-21(15-28-22)16-4-6-18(23)7-5-16/h4-11,14-15,25H,2-3,12H2,1H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9921 kcal/mol

Physical Properties
Molecular Weight: 454.392 g/mol	logS: -6.89037	SlogP: 6.72808	Reactive groups: 0

Topological Properties
Globularity: 0.00632881	Sterimol/B1: 2.50937	Sterimol/B2: 2.5377	Sterimol/B3: 6.66712
Sterimol/B4: 8.77158	Sterimol/L: 20.1336

Surface and Volume Properties
Accessible surface: 724.931	Positive charged surface: 339.176	Negative charged surface: 385.754	Volume: 400.125
Hydrophobic surface: 607.608	Hydrophilic surface: 117.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.