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MMsINC code: MMs03316679

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H23NO3S/c1-14-19(21(24)25)27-20(23-14)16-7-5-15(6-8-16)13-26-18-11-9-17(10-12-18)22(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0591 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -7.21374	SlogP: 5.95962	Reactive groups: 0

Topological Properties
Globularity: 0.0319473	Sterimol/B1: 2.34647	Sterimol/B2: 3.55749	Sterimol/B3: 3.72648
Sterimol/B4: 6.0673	Sterimol/L: 21.5316

Surface and Volume Properties
Accessible surface: 677.109	Positive charged surface: 395.395	Negative charged surface: 281.714	Volume: 371.125
Hydrophobic surface: 509.297	Hydrophilic surface: 167.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316680
PUBCHEM-ZINC05592534