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MMsINC code: MMs03049744

Type: Neutral
Formula: C₂₂H₂₃NOS

SMILES:

s1c(ccc1CC)C1NCCc2c1ccc(OCc1ccccc1)c2

InChI:

InChI=1/C22H23NOS/c1-2-19-9-11-21(25-19)22-20-10-8-18(14-17(20)12-13-23-22)24-15-16-6-4-3-5-7-16/h3-11,14,22-23H,2,12-13,15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7639 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -5.21726	SlogP: 5.48644	Reactive groups: 0

Topological Properties
Globularity: 0.072274	Sterimol/B1: 2.33685	Sterimol/B2: 2.88038	Sterimol/B3: 4.88596
Sterimol/B4: 10.0472	Sterimol/L: 17.7204

Surface and Volume Properties
Accessible surface: 647.715	Positive charged surface: 414.55	Negative charged surface: 233.164	Volume: 350.625
Hydrophobic surface: 595.074	Hydrophilic surface: 52.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03049745
PUBCHEM-ZINC03702975