MMsINC Database Search


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MMsINC code: MMs00100053

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cc(OC)ccc1OC)CCC

InChI:

InChI=1/C16H26N2O4S/c1-4-11-23(19,20)18-9-7-17(8-10-18)13-14-12-15(21-2)5-6-16(14)22-3/h5-6,12H,4,7-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8398 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -1.91895	SlogP: 1.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0718269	Sterimol/B1: 2.848	Sterimol/B2: 3.88973	Sterimol/B3: 5.24197
Sterimol/B4: 5.93099	Sterimol/L: 18.1181

Surface and Volume Properties
Accessible surface: 597.231	Positive charged surface: 457.134	Negative charged surface: 140.098	Volume: 327.25
Hydrophobic surface: 498.289	Hydrophilic surface: 98.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00100054
ASINEX-ZINC00252767