MMsINC Database Search


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MMsINC code: MMs02578476

Type: Neutral
Formula: C₂₀H₁₄O₅S

SMILES:

s1cccc1C(OC1=C(Oc2c(cc(cc2)CC)C1=O)c1occc1)=O

InChI:

InChI=1/C20H14O5S/c1-2-12-7-8-14-13(11-12)17(21)19(18(24-14)15-5-3-9-23-15)25-20(22)16-6-4-10-26-16/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3577 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -7.24596	SlogP: 4.70437	Reactive groups: 1

Topological Properties
Globularity: 0.0379181	Sterimol/B1: 2.63831	Sterimol/B2: 3.0819	Sterimol/B3: 4.48164
Sterimol/B4: 8.05118	Sterimol/L: 16.8729

Surface and Volume Properties
Accessible surface: 603.255	Positive charged surface: 303.505	Negative charged surface: 299.75	Volume: 327.5
Hydrophobic surface: 514.475	Hydrophilic surface: 88.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.