MMsINC Database Search


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MMsINC code: MMs00200145

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C18H24N2O4S/c1-3-11-20(12-4-2)25(22,23)17-9-7-15(8-10-17)18(21)19-14-16-6-5-13-24-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0411 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.022	SlogP: 3.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0569983	Sterimol/B1: 1.969	Sterimol/B2: 2.96144	Sterimol/B3: 5.16544
Sterimol/B4: 8.52793	Sterimol/L: 18.8393

Surface and Volume Properties
Accessible surface: 639.331	Positive charged surface: 372.063	Negative charged surface: 267.268	Volume: 348.625
Hydrophobic surface: 481.871	Hydrophilic surface: 157.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.