MMsINC Database Search


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MMsINC code: MMs01437306

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₆S

SMILES:

Brc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)cc1

InChI:

InChI=1/C20H17BrN2O6S/c21-15-5-7-16(8-6-15)23-19(24)13-29-20(25)14-3-9-18(10-4-14)30(26,27)22-12-17-2-1-11-28-17/h1-11,22H,12-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.313 kcal/mol

Physical Properties
Molecular Weight: 493.334 g/mol	logS: -6.21088	SlogP: 3.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0419942	Sterimol/B1: 2.42383	Sterimol/B2: 3.06525	Sterimol/B3: 6.39685
Sterimol/B4: 7.77276	Sterimol/L: 21.8939

Surface and Volume Properties
Accessible surface: 740.815	Positive charged surface: 331.341	Negative charged surface: 409.474	Volume: 387.625
Hydrophobic surface: 556.111	Hydrophilic surface: 184.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.