MMsINC Database Search


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MMsINC code: MMs00916837

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂S

SMILES:

Brc1c2c(nccc2)c(NS(=O)(=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C18H17BrN2O2S/c1-11-9-12(2)18(13(3)10-11)24(22,23)21-16-7-6-15(19)14-5-4-8-20-17(14)16/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.505 kcal/mol

Physical Properties
Molecular Weight: 405.316 g/mol	logS: -5.52051	SlogP: 4.72336	Reactive groups: 0

Topological Properties
Globularity: 0.350175	Sterimol/B1: 2.30131	Sterimol/B2: 4.62319	Sterimol/B3: 5.3607
Sterimol/B4: 7.77327	Sterimol/L: 12.8307

Surface and Volume Properties
Accessible surface: 561.927	Positive charged surface: 287.392	Negative charged surface: 269.132	Volume: 329.5
Hydrophobic surface: 493.08	Hydrophilic surface: 68.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.