MMsINC Database Search


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MMsINC code: MMs03011641

Type: Neutral
Formula: C₂₂H₁₇Br₂N₃O₂S

SMILES:

Brc1ccc(Br)cc1S(=O)(=O)Nc1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H17Br2N3O2S/c1-15-7-9-16(10-8-15)20-14-22(27(25-20)18-5-3-2-4-6-18)26-30(28,29)21-13-17(23)11-12-19(21)24/h2-14,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.274 kcal/mol

Physical Properties
Molecular Weight: 547.271 g/mol	logS: -8.56177	SlogP: 6.17352	Reactive groups: 0

Topological Properties
Globularity: 0.0825553	Sterimol/B1: 3.71892	Sterimol/B2: 4.53157	Sterimol/B3: 4.82855
Sterimol/B4: 8.73982	Sterimol/L: 16.0181

Surface and Volume Properties
Accessible surface: 681.409	Positive charged surface: 257.88	Negative charged surface: 423.529	Volume: 415.375
Hydrophobic surface: 603.187	Hydrophilic surface: 78.222

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.