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MMsINC code: MMs00910259

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

s1c(CCC(O)=O)c(nc1NC1CCCCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O3S/c1-24-15-9-7-13(8-10-15)18-16(11-12-17(22)23)25-19(21-18)20-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4457 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.63512	SlogP: 4.58047	Reactive groups: 0

Topological Properties
Globularity: 0.0770421	Sterimol/B1: 2.28404	Sterimol/B2: 2.86356	Sterimol/B3: 4.18674
Sterimol/B4: 9.95891	Sterimol/L: 15.6648

Surface and Volume Properties
Accessible surface: 645.379	Positive charged surface: 448.767	Negative charged surface: 196.613	Volume: 347.625
Hydrophobic surface: 511.25	Hydrophilic surface: 134.129

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00910260
CHEMDIV-ZINC03200625