MMsINC Database Search


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MMsINC code: MMs01366990

Type: Neutral
Formula: C₁₈H₁₇Br₂N₃O₂S

SMILES:

Brc1ccc(Br)cc1S(=O)(=O)Nc1n[nH]c(c1)-c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H17Br2N3O2S/c1-10-6-12(3)14(7-11(10)2)16-9-18(22-21-16)23-26(24,25)17-8-13(19)4-5-15(17)20/h4-9H,1-3H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2532 kcal/mol

Physical Properties
Molecular Weight: 499.227 g/mol	logS: -7.79174	SlogP: 5.32776	Reactive groups: 0

Topological Properties
Globularity: 0.0598391	Sterimol/B1: 4.00184	Sterimol/B2: 4.37353	Sterimol/B3: 4.63346
Sterimol/B4: 5.97261	Sterimol/L: 16.0883

Surface and Volume Properties
Accessible surface: 650.605	Positive charged surface: 274.417	Negative charged surface: 376.188	Volume: 374
Hydrophobic surface: 543.68	Hydrophilic surface: 106.925

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.