MMsINC Database Search


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MMsINC code: MMs03126334

Type: Neutral
Formula: C₂₃H₂₂O₅S

SMILES:

S(O)(=O)(=O)c1ccccc1/C(=C/1\C=C(C)C(=O)C=C\1C)/c1cc(C)c(O)cc
1C

InChI:

InChI=1/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28/h5-12,24H,1-4H3,(H,26,27,28)/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.946 kcal/mol

Physical Properties
Molecular Weight: 410.49 g/mol	logS: -5.81303	SlogP: 3.78453	Reactive groups: 1

Topological Properties
Globularity: 0.41382	Sterimol/B1: 3.7221	Sterimol/B2: 4.01236	Sterimol/B3: 6.80807
Sterimol/B4: 8.0015	Sterimol/L: 12.5164

Surface and Volume Properties
Accessible surface: 611.03	Positive charged surface: 350.931	Negative charged surface: 259.073	Volume: 371.5
Hydrophobic surface: 444.641	Hydrophilic surface: 166.389

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03126335
PUBCHEM-ZINC04501387