MMsINC Database Search


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MMsINC code: MMs01496288

Type: Neutral
Formula: C₂₀H₂₂BrNO₆S

SMILES:

Brc1cc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1

InChI:

InChI=1/C20H22BrNO6S/c1-15-5-6-18(29(24,25)22-7-9-26-10-8-22)14-19(15)20(23)28-12-11-27-17-4-2-3-16(21)13-17/h2-6,13-14H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.759 kcal/mol

Physical Properties
Molecular Weight: 484.367 g/mol	logS: -5.38068	SlogP: 3.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0687964	Sterimol/B1: 2.21374	Sterimol/B2: 2.73222	Sterimol/B3: 5.15624
Sterimol/B4: 10.7371	Sterimol/L: 16.4324

Surface and Volume Properties
Accessible surface: 717.305	Positive charged surface: 419.005	Negative charged surface: 298.299	Volume: 393.875
Hydrophobic surface: 618.779	Hydrophilic surface: 98.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.