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MMsINC code: MMs00016962

Type: Neutral
Formula: C₂₁H₁₈O₅S

SMILES:

S(O)(=O)(=O)c1ccccc1/C(=C/1\C=CC(=O)C=C\1C)/c1ccc(O)cc1C

InChI:

InChI=1/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.65 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.63561	SlogP: 3.08601	Reactive groups: 1

Topological Properties
Globularity: 0.402797	Sterimol/B1: 2.46029	Sterimol/B2: 5.50827	Sterimol/B3: 6.39284
Sterimol/B4: 7.33149	Sterimol/L: 12.4782

Surface and Volume Properties
Accessible surface: 555.726	Positive charged surface: 289.482	Negative charged surface: 266.244	Volume: 336.875
Hydrophobic surface: 372.632	Hydrophilic surface: 183.094

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

MMs00016963
ACROSORGANICS-ZINC04261870