MMsINC Database Search


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MMsINC code: MMs00671599

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O2S/c1-24-19-9-7-18(8-10-19)21-11-13-22(14-12-21)20(23)16-25-15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.057 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.33787	SlogP: 3.5436	Reactive groups: 0

Topological Properties
Globularity: 0.0487244	Sterimol/B1: 2.7821	Sterimol/B2: 4.05521	Sterimol/B3: 4.23213
Sterimol/B4: 6.10008	Sterimol/L: 21.9403

Surface and Volume Properties
Accessible surface: 651.868	Positive charged surface: 448.223	Negative charged surface: 203.644	Volume: 353
Hydrophobic surface: 564.85	Hydrophilic surface: 87.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.