MMsINC Database Search


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MMsINC code: MMs00853795

Type: Neutral
Formula: C₁₂H₁₂BrNO₂S₂

SMILES:

Brc1sc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C12H12BrNO2S2/c1-14(9-10-5-3-2-4-6-10)18(15,16)12-8-7-11(13)17-12/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7832 kcal/mol

Physical Properties
Molecular Weight: 346.269 g/mol	logS: -4.433	SlogP: 3.5977	Reactive groups: 0

Topological Properties
Globularity: 0.0788605	Sterimol/B1: 1.97062	Sterimol/B2: 3.64799	Sterimol/B3: 3.89291
Sterimol/B4: 6.27054	Sterimol/L: 16.1571

Surface and Volume Properties
Accessible surface: 500.087	Positive charged surface: 214.414	Negative charged surface: 285.673	Volume: 266.5
Hydrophobic surface: 446.52	Hydrophilic surface: 53.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.