MMsINC Database Search


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MMsINC code: MMs00882854

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₂S

SMILES:

Brc1cc(ccc1)C1Nc2c(S(=O)(=O)N1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H17BrN2O2S/c21-17-10-6-9-16(13-17)20-22-18-11-4-5-12-19(18)26(24,25)23(20)14-15-7-2-1-3-8-15/h1-13,20,22H,14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7676 kcal/mol

Physical Properties
Molecular Weight: 429.338 g/mol	logS: -5.75066	SlogP: 5.1262	Reactive groups: 0

Topological Properties
Globularity: 0.245029	Sterimol/B1: 3.35012	Sterimol/B2: 5.02944	Sterimol/B3: 5.59791
Sterimol/B4: 6.50256	Sterimol/L: 14.5093

Surface and Volume Properties
Accessible surface: 591.305	Positive charged surface: 275.975	Negative charged surface: 315.33	Volume: 353.375
Hydrophobic surface: 538.605	Hydrophilic surface: 52.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.