MMsINC Database Search


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MMsINC code: MMs02788551

Type: Neutral
Formula: C₂₂H₁₇BrN₂O₄S

SMILES:

Brc1ccc(S(=O)(=O)Nc2cc3c(oc(C)c3C(=O)Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H17BrN2O4S/c1-14-21(22(26)24-16-5-3-2-4-6-16)19-13-17(9-12-20(19)29-14)25-30(27,28)18-10-7-15(23)8-11-18/h2-13,25H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0959 kcal/mol

Physical Properties
Molecular Weight: 485.358 g/mol	logS: -7.86582	SlogP: 5.55682	Reactive groups: 0

Topological Properties
Globularity: 0.142433	Sterimol/B1: 2.19976	Sterimol/B2: 4.37239	Sterimol/B3: 6.4758
Sterimol/B4: 8.65703	Sterimol/L: 15.8931

Surface and Volume Properties
Accessible surface: 692.062	Positive charged surface: 311.168	Negative charged surface: 377.231	Volume: 391.75
Hydrophobic surface: 567.355	Hydrophilic surface: 124.707

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.