MMsINC Database Search


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MMsINC code: MMs00347279

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-8-17-23(20,21)14-6-7-15(13(2)11-14)22-12-16(19)18-9-4-5-10-18/h6-7,11,17H,3-5,8-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3404 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.58165	SlogP: 1.68452	Reactive groups: 0

Topological Properties
Globularity: 0.0760517	Sterimol/B1: 2.2131	Sterimol/B2: 4.41173	Sterimol/B3: 4.75222
Sterimol/B4: 6.6395	Sterimol/L: 18.3671

Surface and Volume Properties
Accessible surface: 618.443	Positive charged surface: 420.973	Negative charged surface: 197.471	Volume: 321.25
Hydrophobic surface: 474.19	Hydrophilic surface: 144.253

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.