MMsINC Database Search


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MMsINC code: MMs02932256

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1ccc(cc1)CC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7984 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.42665	SlogP: 2.20687	Reactive groups: 0

Topological Properties
Globularity: 0.102822	Sterimol/B1: 2.5798	Sterimol/B2: 3.60162	Sterimol/B3: 4.60908
Sterimol/B4: 10.9697	Sterimol/L: 16.1702

Surface and Volume Properties
Accessible surface: 661.778	Positive charged surface: 446.715	Negative charged surface: 215.063	Volume: 360
Hydrophobic surface: 550.399	Hydrophilic surface: 111.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.