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MMsINC code: MMs02940523

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)NCCCCc1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-22-17-12-11-16(14-18(17)23-2)21-19(24)20-13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.137 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -5.29195	SlogP: 4.01307	Reactive groups: 0

Topological Properties
Globularity: 0.0264931	Sterimol/B1: 1.969	Sterimol/B2: 3.50543	Sterimol/B3: 3.67904
Sterimol/B4: 7.57856	Sterimol/L: 20.7597

Surface and Volume Properties
Accessible surface: 659.982	Positive charged surface: 468.743	Negative charged surface: 191.24	Volume: 343.5
Hydrophobic surface: 552.304	Hydrophilic surface: 107.678

Pharmacophoric Properties
Hydrogen bond donors: 2	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.