MMsINC Database Search


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MMsINC code: MMs02581956

Type: Neutral
Formula: C₁₆H₁₂BrNO₃S

SMILES:

Brc1cc(NS(=O)(=O)c2ccccc2)c2c(cccc2)c1O

InChI:

InChI=1/C16H12BrNO3S/c17-14-10-15(12-8-4-5-9-13(12)16(14)19)18-22(20,21)11-6-2-1-3-7-11/h1-10,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9205 kcal/mol

Physical Properties
Molecular Weight: 378.246 g/mol	logS: -5.65304	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.276707	Sterimol/B1: 2.48364	Sterimol/B2: 5.10304	Sterimol/B3: 6.2901
Sterimol/B4: 6.68031	Sterimol/L: 11.6717

Surface and Volume Properties
Accessible surface: 518.479	Positive charged surface: 210.417	Negative charged surface: 299.025	Volume: 293.25
Hydrophobic surface: 408	Hydrophilic surface: 110.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.