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MMsINC code: MMs01390927

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)C1CCN(CC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H22N2O4S/c1-16-7-5-12(6-8-16)17(2)22(18,19)13-3-4-14-15(11-13)21-10-9-20-14/h3-4,11-12H,5-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8068 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -1.99831	SlogP: 1.1725	Reactive groups: 0

Topological Properties
Globularity: 0.0834379	Sterimol/B1: 2.42509	Sterimol/B2: 2.88355	Sterimol/B3: 4.65831
Sterimol/B4: 7.73397	Sterimol/L: 15.22

Surface and Volume Properties
Accessible surface: 539.916	Positive charged surface: 418.096	Negative charged surface: 121.819	Volume: 298.375
Hydrophobic surface: 463.073	Hydrophilic surface: 76.843

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

MMs01390928
ENAMINE-ZINC03353208