MMsINC Database Search


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MMsINC code: MMs00253662

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S1\C(=C/C(OC)=O)\C(=O)C(c2ccc(OCC)cc2)=C1N1CCOCC1

InChI:

InChI=1/C19H21NO5S/c1-3-25-14-6-4-13(5-7-14)17-18(22)15(12-16(21)23-2)26-19(17)20-8-10-24-11-9-20/h4-7,12H,3,8-11H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.516 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.41822	SlogP: 2.4589	Reactive groups: 1

Topological Properties
Globularity: 0.0780364	Sterimol/B1: 2.53044	Sterimol/B2: 3.11946	Sterimol/B3: 3.9942
Sterimol/B4: 10.3645	Sterimol/L: 17.4193

Surface and Volume Properties
Accessible surface: 632.431	Positive charged surface: 459.718	Negative charged surface: 172.713	Volume: 345.375
Hydrophobic surface: 485.099	Hydrophilic surface: 147.332

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.