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MMsINC code: MMs02764094

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₄S

SMILES:

Brc1cc(S(=O)(=O)NCCc2c3cc(OC)ccc3[nH]c2C)c(OC)cc1

InChI:

InChI=1/C19H21BrN2O4S/c1-12-15(16-11-14(25-2)5-6-17(16)22-12)8-9-21-27(23,24)19-10-13(20)4-7-18(19)26-3/h4-7,10-11,21-22H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2023 kcal/mol

Physical Properties
Molecular Weight: 453.357 g/mol	logS: -4.84667	SlogP: 3.77699	Reactive groups: 0

Topological Properties
Globularity: 0.17015	Sterimol/B1: 2.17222	Sterimol/B2: 4.27534	Sterimol/B3: 4.3256
Sterimol/B4: 10.2284	Sterimol/L: 15.3147

Surface and Volume Properties
Accessible surface: 653.19	Positive charged surface: 364.786	Negative charged surface: 285.357	Volume: 372
Hydrophobic surface: 533.143	Hydrophilic surface: 120.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.