MMsINC Database Search


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MMsINC code: MMs00138785

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

s1cc(c2CCCCc12)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H23NO3S/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-19(21)15-12-24-18-6-4-3-5-14(15)18/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6877 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.2037	SlogP: 3.61651	Reactive groups: 0

Topological Properties
Globularity: 0.0691233	Sterimol/B1: 2.18293	Sterimol/B2: 3.56317	Sterimol/B3: 5.47726
Sterimol/B4: 7.29462	Sterimol/L: 19.1713

Surface and Volume Properties
Accessible surface: 635.261	Positive charged surface: 457.385	Negative charged surface: 177.876	Volume: 335.25
Hydrophobic surface: 579.633	Hydrophilic surface: 55.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.