MMsINC Database Search


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MMsINC code: MMs00406274

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCOCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H22N2O4S/c22-19(20-10-12-25-13-11-20)18-6-3-9-21(18)26(23,24)17-8-7-15-4-1-2-5-16(15)14-17/h1-2,4-5,7-8,14,18H,3,6,9-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0529 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.08676	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.101851	Sterimol/B1: 3.17122	Sterimol/B2: 3.28465	Sterimol/B3: 5.28623
Sterimol/B4: 7.29208	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 591.866	Positive charged surface: 384.438	Negative charged surface: 197.121	Volume: 340.25
Hydrophobic surface: 517.669	Hydrophilic surface: 74.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.