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MMsINC code: MMs00289185

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCCN1CCOCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H24N2O4S/c1-2-21-14-4-6-15(7-5-14)22(18,19)16-8-3-9-17-10-12-20-13-11-17/h4-7,16H,2-3,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3482 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -1.99159	SlogP: 1.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0686031	Sterimol/B1: 2.29655	Sterimol/B2: 3.75022	Sterimol/B3: 4.34396
Sterimol/B4: 8.75207	Sterimol/L: 17.5429

Surface and Volume Properties
Accessible surface: 600.774	Positive charged surface: 434.858	Negative charged surface: 165.916	Volume: 308.875
Hydrophobic surface: 472.484	Hydrophilic surface: 128.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00289186
ASINEX-ZINC03624019