MMsINC Database Search


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MMsINC code: MMs00555052

Type: Neutral
Formula: C₂₀H₁₈O₄S₂

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(OCC(OCCSC)=O)cc1

InChI:

InChI=1/C20H18O4S2/c1-25-11-10-23-19(21)13-24-15-8-6-14(7-9-15)12-18-20(22)16-4-2-3-5-17(16)26-18/h2-9,12H,10-11,13H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.201 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -6.05402	SlogP: 4.3011	Reactive groups: 1

Topological Properties
Globularity: 0.0151012	Sterimol/B1: 2.74362	Sterimol/B2: 3.22213	Sterimol/B3: 3.50506
Sterimol/B4: 7.875	Sterimol/L: 21.9465

Surface and Volume Properties
Accessible surface: 679.398	Positive charged surface: 383.767	Negative charged surface: 295.631	Volume: 353.125
Hydrophobic surface: 524.709	Hydrophilic surface: 154.689

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.