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MMsINC code: MMs01037727

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(N2CCCCC2)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H26N2O4S/c21-25(22,16-4-5-17-18(14-16)24-13-12-23-17)20-10-6-15(7-11-20)19-8-2-1-3-9-19/h4-5,14-15H,1-3,6-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.045 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.75246	SlogP: 2.0968	Reactive groups: 0

Topological Properties
Globularity: 0.151803	Sterimol/B1: 2.97038	Sterimol/B2: 4.41256	Sterimol/B3: 5.39539
Sterimol/B4: 6.30714	Sterimol/L: 15.2591

Surface and Volume Properties
Accessible surface: 585.94	Positive charged surface: 442.37	Negative charged surface: 143.57	Volume: 336.75
Hydrophobic surface: 507.161	Hydrophilic surface: 78.779

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

MMs01037728
CHEMDIV-ZINC06810077