MMsINC Database Search


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MMsINC code: MMs01979904

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₄S₂

SMILES:

Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)CC

InChI:

InChI=1/C19H18BrN3O4S2/c1-2-13-3-8-17(16(20)11-13)27-12-18(24)22-14-4-6-15(7-5-14)29(25,26)23-19-21-9-10-28-19/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.886 kcal/mol

Physical Properties
Molecular Weight: 496.406 g/mol	logS: -6.64443	SlogP: 4.28627	Reactive groups: 0

Topological Properties
Globularity: 0.0241551	Sterimol/B1: 2.26217	Sterimol/B2: 4.28764	Sterimol/B3: 4.65943
Sterimol/B4: 6.36209	Sterimol/L: 21.4045

Surface and Volume Properties
Accessible surface: 713.924	Positive charged surface: 367.613	Negative charged surface: 346.311	Volume: 390.375
Hydrophobic surface: 529.188	Hydrophilic surface: 184.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.