MMsINC Database Search


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MMsINC code: MMs00122463

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(CC)CC)c1ccc(OC)cc1

InChI:

InChI=1/C16H26N2O3S/c1-4-14(5-2)17-10-12-18(13-11-17)22(19,20)16-8-6-15(21-3)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.079 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -2.45351	SlogP: 2.1901	Reactive groups: 0

Topological Properties
Globularity: 0.087147	Sterimol/B1: 2.3628	Sterimol/B2: 3.19865	Sterimol/B3: 4.60093
Sterimol/B4: 7.37126	Sterimol/L: 17.506

Surface and Volume Properties
Accessible surface: 575.237	Positive charged surface: 400.036	Negative charged surface: 175.201	Volume: 317.625
Hydrophobic surface: 464.04	Hydrophilic surface: 111.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00122464
ASINEX-ZINC00350340