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MMsINC code: MMs02918275

Type: Neutral
Formula: C₁₈H₁₇BrN₄O₃S

SMILES:

Brc1cnn(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C18H17BrN4O3S/c1-12-5-3-4-6-16(12)22-27(25,26)14-9-7-13(8-10-14)21-18(24)17-15(19)11-20-23(17)2/h3-11,22H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9215 kcal/mol

Physical Properties
Molecular Weight: 449.329 g/mol	logS: -4.75054	SlogP: 3.90332	Reactive groups: 0

Topological Properties
Globularity: 0.127408	Sterimol/B1: 2.38863	Sterimol/B2: 4.86266	Sterimol/B3: 5.98332
Sterimol/B4: 6.88376	Sterimol/L: 15.4803

Surface and Volume Properties
Accessible surface: 630.921	Positive charged surface: 324.961	Negative charged surface: 305.96	Volume: 357.25
Hydrophobic surface: 507.389	Hydrophilic surface: 123.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.