MMsINC Database Search


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MMsINC code: MMs02082359

Type: Neutral
Formula: C₁₁H₁₅BrN₂O₄S₂

SMILES:

BrCS(=O)(=O)Nc1ccc(N2S(=O)(=O)CCCC2)cc1

InChI:

InChI=1/C11H15BrN2O4S2/c12-9-19(15,16)13-10-3-5-11(6-4-10)14-7-1-2-8-20(14,17)18/h3-6,13H,1-2,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6007 kcal/mol

Physical Properties
Molecular Weight: 383.287 g/mol	logS: -2.48783	SlogP: 1.7107	Reactive groups: 1

Topological Properties
Globularity: 0.119346	Sterimol/B1: 2.50394	Sterimol/B2: 2.67016	Sterimol/B3: 5.13878
Sterimol/B4: 6.1106	Sterimol/L: 14.4939

Surface and Volume Properties
Accessible surface: 518.227	Positive charged surface: 248.96	Negative charged surface: 269.267	Volume: 276.625
Hydrophobic surface: 287.723	Hydrophilic surface: 230.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.