MMsINC Database Search


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MMsINC code: MMs00175379

Type: Neutral
Formula: C₁₉H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C19H23NO5S/c1-3-25-19(21)14-10-12-20(13-11-14)26(22,23)18-9-8-17(24-2)15-6-4-5-7-16(15)18/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1677 kcal/mol

Physical Properties
Molecular Weight: 377.461 g/mol	logS: -4.27094	SlogP: 2.8122	Reactive groups: 0

Topological Properties
Globularity: 0.0646548	Sterimol/B1: 2.54294	Sterimol/B2: 3.11007	Sterimol/B3: 5.74051
Sterimol/B4: 6.78358	Sterimol/L: 18.8856

Surface and Volume Properties
Accessible surface: 616.687	Positive charged surface: 413.149	Negative charged surface: 194.079	Volume: 344.75
Hydrophobic surface: 506.202	Hydrophilic surface: 110.485

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.