MMsINC Database Search


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MMsINC code: MMs01259489

Type: Neutral
Formula: C₁₆H₁₈BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccccc2CC)c(OCC)cc1

InChI:

InChI=1/C16H18BrNO3S/c1-3-12-7-5-6-8-14(12)18-22(19,20)16-11-13(17)9-10-15(16)21-4-2/h5-11,18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1388 kcal/mol

Physical Properties
Molecular Weight: 384.294 g/mol	logS: -5.19039	SlogP: 4.21097	Reactive groups: 0

Topological Properties
Globularity: 0.184808	Sterimol/B1: 3.21965	Sterimol/B2: 4.21866	Sterimol/B3: 5.10902
Sterimol/B4: 8.05666	Sterimol/L: 12.3205

Surface and Volume Properties
Accessible surface: 563.876	Positive charged surface: 273.241	Negative charged surface: 290.635	Volume: 314.625
Hydrophobic surface: 457.812	Hydrophilic surface: 106.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.