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MMsINC code: MMs01447272

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(O)=O)c(N2CCCC2)cc1

InChI:

InChI=1/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.973 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.50178	SlogP: 2.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0813257	Sterimol/B1: 3.19433	Sterimol/B2: 3.25482	Sterimol/B3: 4.8592
Sterimol/B4: 6.89358	Sterimol/L: 15.7962

Surface and Volume Properties
Accessible surface: 556.635	Positive charged surface: 396.002	Negative charged surface: 160.633	Volume: 306.75
Hydrophobic surface: 405.195	Hydrophilic surface: 151.44

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

MMs01447273
ENAMINE-ZINC03445749