MMsINC Database Search


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MMsINC code: MMs02093729

Type: Neutral
Formula: C₂₁H₁₄O₅S

SMILES:

s1cccc1C(OC1=C(Oc2c(cccc2)C1=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C21H14O5S/c1-24-14-10-8-13(9-11-14)19-20(26-21(23)17-7-4-12-27-17)18(22)15-5-2-3-6-16(15)25-19/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.497 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -6.55563	SlogP: 4.5576	Reactive groups: 1

Topological Properties
Globularity: 0.0755174	Sterimol/B1: 2.29584	Sterimol/B2: 3.29668	Sterimol/B3: 4.24075
Sterimol/B4: 10.2891	Sterimol/L: 15.1749

Surface and Volume Properties
Accessible surface: 610.432	Positive charged surface: 330.859	Negative charged surface: 279.573	Volume: 337.5
Hydrophobic surface: 539.551	Hydrophilic surface: 70.881

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.