MMsINC Database Search


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MMsINC code: MMs00871613

Type: Neutral
Formula: C₂₃H₁₈O₅S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(OCC(OCc3ccccc3)=O)c2)C\1=O

InChI:

InChI=1/C23H18O5S/c1-15-9-10-29-21(15)12-20-23(25)18-8-7-17(11-19(18)28-20)26-14-22(24)27-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.418 kcal/mol

Physical Properties
Molecular Weight: 406.458 g/mol	logS: -6.74208	SlogP: 5.06132	Reactive groups: 1

Topological Properties
Globularity: 0.021262	Sterimol/B1: 2.93899	Sterimol/B2: 2.97513	Sterimol/B3: 4.55701
Sterimol/B4: 5.81898	Sterimol/L: 22.917

Surface and Volume Properties
Accessible surface: 703.235	Positive charged surface: 385.777	Negative charged surface: 317.458	Volume: 372.875
Hydrophobic surface: 624.317	Hydrophilic surface: 78.918

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.