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MMsINC code: MMs03316673

Type: Neutral
Formula: C₂₄H₁₉NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H19NO3S/c1-16-22(24(26)27)29-23(25-16)20-9-7-17(8-10-20)15-28-21-13-11-19(12-14-21)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.103 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -7.62054	SlogP: 6.32912	Reactive groups: 0

Topological Properties
Globularity: 0.032605	Sterimol/B1: 2.3657	Sterimol/B2: 3.66009	Sterimol/B3: 3.6915
Sterimol/B4: 6.05398	Sterimol/L: 23.7314

Surface and Volume Properties
Accessible surface: 691.686	Positive charged surface: 357.522	Negative charged surface: 323.814	Volume: 379.375
Hydrophobic surface: 576.551	Hydrophilic surface: 115.135

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

MMs03316674
PUBCHEM-ZINC05592531