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MMsINC code: MMs00655700

Type: Neutral
Formula: C₂₀H₂₀BrN₃O₂S

SMILES:

Brc1cc(ccc1OC)CSc1nc(N)c(cn1)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H20BrN3O2S/c1-3-26-15-7-5-14(6-8-15)16-11-23-20(24-19(16)22)27-12-13-4-9-18(25-2)17(21)10-13/h4-11H,3,12H2,1-2H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1601 kcal/mol

Physical Properties
Molecular Weight: 446.369 g/mol	logS: -7.65566	SlogP: 5.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0293974	Sterimol/B1: 2.54812	Sterimol/B2: 3.86958	Sterimol/B3: 4.28471
Sterimol/B4: 5.0621	Sterimol/L: 23.7158

Surface and Volume Properties
Accessible surface: 697.471	Positive charged surface: 423.079	Negative charged surface: 270.263	Volume: 378.5
Hydrophobic surface: 545.413	Hydrophilic surface: 152.058

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

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Ions/Tautomers related molecules: no related molecules available.