MMsINC Database Search


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MMsINC code: MMs02736380

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S1CC(N(C1)C(=O)c1cc(OC)cc(OC)c1)C(=O)N(CCC)CCC

InChI:

InChI=1/C19H28N2O4S/c1-5-7-20(8-6-2)19(23)17-12-26-13-21(17)18(22)14-9-15(24-3)11-16(10-14)25-4/h9-11,17H,5-8,12-13H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.569 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.49654	SlogP: 2.8675	Reactive groups: 0

Topological Properties
Globularity: 0.0882944	Sterimol/B1: 2.41981	Sterimol/B2: 3.57294	Sterimol/B3: 5.0478
Sterimol/B4: 9.65227	Sterimol/L: 16.6177

Surface and Volume Properties
Accessible surface: 651.388	Positive charged surface: 462.129	Negative charged surface: 189.26	Volume: 365.5
Hydrophobic surface: 489.552	Hydrophilic surface: 161.836

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.