MMsINC Database Search


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MMsINC code: MMs02721716

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₃S

SMILES:

Brc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C21H20BrN3O3S/c1-16-7-9-20(10-8-16)29(27,28)25(19-6-2-5-18(22)12-19)15-21(26)24-14-17-4-3-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7308 kcal/mol

Physical Properties
Molecular Weight: 474.379 g/mol	logS: -5.36894	SlogP: 3.93062	Reactive groups: 0

Topological Properties
Globularity: 0.0830985	Sterimol/B1: 2.25268	Sterimol/B2: 3.43074	Sterimol/B3: 5.02657
Sterimol/B4: 11.4373	Sterimol/L: 17.5759

Surface and Volume Properties
Accessible surface: 706.012	Positive charged surface: 380.901	Negative charged surface: 325.11	Volume: 395.25
Hydrophobic surface: 602.515	Hydrophilic surface: 103.497

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.