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MMsINC code: MMs02796664

Type: Neutral
Formula: C₂₂H₁₈O₃S

SMILES:

S(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C22H18O3S/c23-19(16-9-3-1-4-10-16)15-21(17-11-5-2-6-12-17)26-20-14-8-7-13-18(20)22(24)25/h1-14,21H,15H2,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.196 kcal/mol

Physical Properties
Molecular Weight: 362.449 g/mol	logS: -6.12475	SlogP: 5.5867	Reactive groups: 0

Topological Properties
Globularity: 0.134337	Sterimol/B1: 2.37026	Sterimol/B2: 3.51066	Sterimol/B3: 4.92933
Sterimol/B4: 9.54371	Sterimol/L: 16.1454

Surface and Volume Properties
Accessible surface: 604.112	Positive charged surface: 337.22	Negative charged surface: 266.892	Volume: 345.25
Hydrophobic surface: 486.208	Hydrophilic surface: 117.904

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02796665
PUBCHEM-ZINC01323655