MMsINC Database Search


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MMsINC code: MMs02945934

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCCCOC)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C16H26N2O4S/c1-12-9-13(2)11-15(10-12)18(23(5,20)21)14(3)16(19)17-7-6-8-22-4/h9-11,14H,6-8H2,1-5H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9724 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -3.09047	SlogP: 1.61064	Reactive groups: 0

Topological Properties
Globularity: 0.194653	Sterimol/B1: 2.07417	Sterimol/B2: 3.631	Sterimol/B3: 7.3649
Sterimol/B4: 7.57518	Sterimol/L: 16.4884

Surface and Volume Properties
Accessible surface: 625.423	Positive charged surface: 429.826	Negative charged surface: 195.597	Volume: 331.25
Hydrophobic surface: 515.143	Hydrophilic surface: 110.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.