MMsINC Database Search


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MMsINC code: MMs00917385

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C16H20N2O3S2/c19-15(17-12-10-14-6-2-1-3-7-14)8-4-11-18-23(20,21)16-9-5-13-22-16/h1-3,5-7,9,13,18H,4,8,10-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7218 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.2735	SlogP: 2.16547	Reactive groups: 0

Topological Properties
Globularity: 0.0345684	Sterimol/B1: 2.6278	Sterimol/B2: 4.23373	Sterimol/B3: 4.44724
Sterimol/B4: 4.46048	Sterimol/L: 20.2113

Surface and Volume Properties
Accessible surface: 630.921	Positive charged surface: 346.734	Negative charged surface: 284.187	Volume: 321.25
Hydrophobic surface: 498.143	Hydrophilic surface: 132.778

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.