MMsINC Database Search


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MMsINC code: MMs00280823

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H26N2O3S/c1-2-3-17-25-19-9-11-20(12-10-19)26(23,24)22-15-13-21(14-16-22)18-7-5-4-6-8-18/h4-12H,2-3,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.815 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.26361	SlogP: 3.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0475249	Sterimol/B1: 2.54787	Sterimol/B2: 3.12921	Sterimol/B3: 5.74172
Sterimol/B4: 5.84371	Sterimol/L: 21.8353

Surface and Volume Properties
Accessible surface: 652.482	Positive charged surface: 422.89	Negative charged surface: 229.592	Volume: 362.5
Hydrophobic surface: 559.112	Hydrophilic surface: 93.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.