MMsINC Database Search


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MMsINC code: MMs03717483

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S₃

SMILES:

s1c2c(nc1SCCCS(=O)(=O)Nc1ccccc1O)cccc2

InChI:

InChI=1/C16H16N2O3S3/c19-14-8-3-1-6-12(14)18-24(20,21)11-5-10-22-16-17-13-7-2-4-9-15(13)23-16/h1-4,6-9,18-19H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1417 kcal/mol

Physical Properties
Molecular Weight: 380.513 g/mol	logS: -5.16527	SlogP: 3.926	Reactive groups: 0

Topological Properties
Globularity: 0.0550379	Sterimol/B1: 4.20336	Sterimol/B2: 4.25351	Sterimol/B3: 4.25887
Sterimol/B4: 5.75055	Sterimol/L: 17.6434

Surface and Volume Properties
Accessible surface: 614.924	Positive charged surface: 311.067	Negative charged surface: 303.857	Volume: 325.5
Hydrophobic surface: 419.306	Hydrophilic surface: 195.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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.