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MMsINC code: MMs01308601

Type: Neutral
Formula: C₂₀H₁₆BrClN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2Cl)cc1

InChI:

InChI=1/C20H16BrClN2O3S/c21-15-9-11-16(12-10-15)28(26,27)24-19-8-4-2-6-17(19)20(25)23-13-14-5-1-3-7-18(14)22/h1-12,24H,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.948 kcal/mol

Physical Properties
Molecular Weight: 479.782 g/mol	logS: -6.78543	SlogP: 5.0997	Reactive groups: 0

Topological Properties
Globularity: 0.137125	Sterimol/B1: 3.90136	Sterimol/B2: 4.34683	Sterimol/B3: 5.91678
Sterimol/B4: 6.87415	Sterimol/L: 15.7039

Surface and Volume Properties
Accessible surface: 665.273	Positive charged surface: 273.429	Negative charged surface: 391.845	Volume: 377.5
Hydrophobic surface: 564.167	Hydrophilic surface: 101.106

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.