MMsINC Database Search


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MMsINC code: MMs01644215

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)c(cc1)C

InChI:

InChI=1/C16H20N2O4S3/c1-13-7-8-14(17-24(19,20)16-6-5-11-23-16)12-15(13)25(21,22)18-9-3-2-4-10-18/h5-8,11-12,17H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9722 kcal/mol

Physical Properties
Molecular Weight: 400.544 g/mol	logS: -3.83991	SlogP: 3.03192	Reactive groups: 0

Topological Properties
Globularity: 0.126485	Sterimol/B1: 2.51139	Sterimol/B2: 4.08827	Sterimol/B3: 4.72705
Sterimol/B4: 6.55989	Sterimol/L: 15.9031

Surface and Volume Properties
Accessible surface: 584.946	Positive charged surface: 314.378	Negative charged surface: 270.569	Volume: 335.125
Hydrophobic surface: 453.784	Hydrophilic surface: 131.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.