MMsINC Database Search


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MMsINC code: MMs01383547

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1C

InChI:

InChI=1/C19H22N2O2S/c1-15-4-2-3-5-18(15)24-14-19(22)20-16-6-8-17(9-7-16)21-10-12-23-13-11-21/h2-9H,10-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.502 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.78207	SlogP: 3.56242	Reactive groups: 0

Topological Properties
Globularity: 0.0206862	Sterimol/B1: 2.12005	Sterimol/B2: 2.5528	Sterimol/B3: 3.93368
Sterimol/B4: 6.59036	Sterimol/L: 20.0156

Surface and Volume Properties
Accessible surface: 613.755	Positive charged surface: 410.305	Negative charged surface: 203.449	Volume: 333.5
Hydrophobic surface: 521.015	Hydrophilic surface: 92.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.