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MMsINC code: MMs03049720

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

s1c(ccc1C)C1NCCc2c1cc(OCc1ccccc1)c(OC)c2

InChI:

InChI=1/C22H23NO2S/c1-15-8-9-21(26-15)22-18-13-20(25-14-16-6-4-3-5-7-16)19(24-2)12-17(18)10-11-23-22/h3-9,12-13,22-23H,10-11,14H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.259 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.06587	SlogP: 5.24109	Reactive groups: 0

Topological Properties
Globularity: 0.132313	Sterimol/B1: 2.24244	Sterimol/B2: 2.51265	Sterimol/B3: 5.43576
Sterimol/B4: 12.0741	Sterimol/L: 16.1644

Surface and Volume Properties
Accessible surface: 643.666	Positive charged surface: 427.596	Negative charged surface: 216.07	Volume: 359.75
Hydrophobic surface: 611.293	Hydrophilic surface: 32.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03049721
PUBCHEM-ZINC03702932