MMsINC Database Search


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MMsINC code: MMs00570275

Type: Neutral
Formula: C₁₈H₁₆BrNO₃S

SMILES:

Brc1c2c(cccc2)c(S(=O)(=O)NCCOc2ccccc2)cc1

InChI:

InChI=1/C18H16BrNO3S/c19-17-10-11-18(16-9-5-4-8-15(16)17)24(21,22)20-12-13-23-14-6-2-1-3-7-14/h1-11,20H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7877 kcal/mol

Physical Properties
Molecular Weight: 406.3 g/mol	logS: -6.03585	SlogP: 3.9596	Reactive groups: 0

Topological Properties
Globularity: 0.08081	Sterimol/B1: 4.23748	Sterimol/B2: 4.62125	Sterimol/B3: 5.07251
Sterimol/B4: 6.01284	Sterimol/L: 16.7481

Surface and Volume Properties
Accessible surface: 598.215	Positive charged surface: 273.407	Negative charged surface: 317.671	Volume: 329.75
Hydrophobic surface: 522.528	Hydrophilic surface: 75.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.