MMsINC Database Search


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MMsINC code: MMs02722999

Type: Neutral
Formula: C₁₈H₁₆BrNO₂S₂

SMILES:

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

InChI:

InChI=1/C18H16BrNO2S2/c19-17-11-12-18(23-17)24(21,22)20(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4878 kcal/mol

Physical Properties
Molecular Weight: 422.367 g/mol	logS: -6.2009	SlogP: 5.4345	Reactive groups: 0

Topological Properties
Globularity: 0.112123	Sterimol/B1: 2.46166	Sterimol/B2: 2.9363	Sterimol/B3: 4.90151
Sterimol/B4: 7.86416	Sterimol/L: 15.8016

Surface and Volume Properties
Accessible surface: 570.557	Positive charged surface: 238.018	Negative charged surface: 332.539	Volume: 343.75
Hydrophobic surface: 513.402	Hydrophilic surface: 57.155

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.