MMsINC Database Search


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MMsINC code: MMs01352218

Type: Neutral
Formula: C₂₄H₂₀O₅S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(Oc2cc(cc(c2)C)C(C)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C24H20O5S/c1-14(2)17-10-15(3)11-18(12-17)29-24(26)16-8-9-20-22(13-16)30(27,28)21-7-5-4-6-19(21)23(20)25/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.464 kcal/mol

Physical Properties
Molecular Weight: 420.485 g/mol	logS: -7.86908	SlogP: 4.71482	Reactive groups: 0

Topological Properties
Globularity: 0.0649646	Sterimol/B1: 2.12757	Sterimol/B2: 3.07544	Sterimol/B3: 5.5677
Sterimol/B4: 8.31164	Sterimol/L: 18.8838

Surface and Volume Properties
Accessible surface: 678.969	Positive charged surface: 356.158	Negative charged surface: 322.811	Volume: 383.25
Hydrophobic surface: 514.056	Hydrophilic surface: 164.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.