MMsINC Database Search


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MMsINC code: MMs00767332

Type: Neutral
Formula: C₂₂H₁₈O₄S

SMILES:

s1cccc1C(Oc1ccc(cc1C(=O)\C=C\c1ccccc1OC)C)=O

InChI:

InChI=1/C22H18O4S/c1-15-9-12-20(26-22(24)21-8-5-13-27-21)17(14-15)18(23)11-10-16-6-3-4-7-19(16)25-2/h3-14H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.173 kcal/mol

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -6.40854	SlogP: 5.18042	Reactive groups: 1

Topological Properties
Globularity: 0.0330342	Sterimol/B1: 2.13041	Sterimol/B2: 3.49583	Sterimol/B3: 3.77034
Sterimol/B4: 12.3572	Sterimol/L: 14.8001

Surface and Volume Properties
Accessible surface: 665.732	Positive charged surface: 355.17	Negative charged surface: 310.561	Volume: 354.5
Hydrophobic surface: 613.462	Hydrophilic surface: 52.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.