MMsINC Database Search


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MMsINC code: MMs01434530

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₆S

SMILES:

Brc1ccc(S(=O)(=O)NC(C)C)cc1C(OC(C(=O)Nc1cc(OC)ccc1)C)=O

InChI:

InChI=1/C20H23BrN2O6S/c1-12(2)23-30(26,27)16-8-9-18(21)17(11-16)20(25)29-13(3)19(24)22-14-6-5-7-15(10-14)28-4/h5-13,23H,1-4H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1925 kcal/mol

Physical Properties
Molecular Weight: 499.382 g/mol	logS: -5.72342	SlogP: 3.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0477834	Sterimol/B1: 1.969	Sterimol/B2: 3.79405	Sterimol/B3: 4.54902
Sterimol/B4: 10.6156	Sterimol/L: 18.8614

Surface and Volume Properties
Accessible surface: 729.441	Positive charged surface: 402.997	Negative charged surface: 326.444	Volume: 409.25
Hydrophobic surface: 531.634	Hydrophilic surface: 197.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.