MMsINC Database Search


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MMsINC code: MMs02751802

Type: Neutral
Formula: C₂₅H₂₂O₅S

SMILES:

s1c2c(cccc2)c(O)c1C(=O)CC(O)(c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C25H22O5S/c1-29-18-11-7-16(8-12-18)25(28,17-9-13-19(30-2)14-10-17)15-21(26)24-23(27)20-5-3-4-6-22(20)31-24/h3-14,27-28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.311 kcal/mol

Physical Properties
Molecular Weight: 434.512 g/mol	logS: -6.29713	SlogP: 5.4445	Reactive groups: 0

Topological Properties
Globularity: 0.133052	Sterimol/B1: 2.22601	Sterimol/B2: 2.54569	Sterimol/B3: 6.42864
Sterimol/B4: 10.9418	Sterimol/L: 18.1345

Surface and Volume Properties
Accessible surface: 696.439	Positive charged surface: 441.602	Negative charged surface: 249.454	Volume: 402
Hydrophobic surface: 596.87	Hydrophilic surface: 99.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.