MMsINC Database Search


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MMsINC code: MMs00148980

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-3-25-19-7-5-4-6-18(19)20-12-14-21(15-13-20)26(22,23)17-10-8-16(24-2)9-11-17/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.137 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.597	SlogP: 2.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0718696	Sterimol/B1: 2.3266	Sterimol/B2: 3.79702	Sterimol/B3: 3.8725
Sterimol/B4: 8.78358	Sterimol/L: 18.2909

Surface and Volume Properties
Accessible surface: 644.672	Positive charged surface: 442.129	Negative charged surface: 202.543	Volume: 353.375
Hydrophobic surface: 543.276	Hydrophilic surface: 101.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.