MMsINC Database Search


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MMsINC code: MMs00635564

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(C(C(=O)NCCc1cc(OC)c(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C19H23NO3S/c1-14(24-16-7-5-4-6-8-16)19(21)20-12-11-15-9-10-17(22-2)18(13-15)23-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1361 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.83619	SlogP: 3.54327	Reactive groups: 0

Topological Properties
Globularity: 0.0508751	Sterimol/B1: 1.969	Sterimol/B2: 3.37404	Sterimol/B3: 3.74666
Sterimol/B4: 9.05176	Sterimol/L: 16.7076

Surface and Volume Properties
Accessible surface: 644.113	Positive charged surface: 435.897	Negative charged surface: 208.216	Volume: 341.375
Hydrophobic surface: 545.987	Hydrophilic surface: 98.126

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