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MMsINC code: MMs01363673

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₆S

SMILES:

Brc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O

InChI:

InChI=1/C19H19BrN2O6S/c20-15-5-1-2-6-16(15)21-18(24)12-28-19(25)14-11-13(7-8-17(14)23)29(26,27)22-9-3-4-10-22/h1-2,5-8,11,23H,3-4,9-10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0736 kcal/mol

Physical Properties
Molecular Weight: 483.339 g/mol	logS: -4.95742	SlogP: 2.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0646453	Sterimol/B1: 2.97238	Sterimol/B2: 3.29387	Sterimol/B3: 5.7787
Sterimol/B4: 8.53301	Sterimol/L: 17.2516

Surface and Volume Properties
Accessible surface: 697.528	Positive charged surface: 378.934	Negative charged surface: 318.594	Volume: 381.5
Hydrophobic surface: 528.979	Hydrophilic surface: 168.549

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.