MMsINC Database Search


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MMsINC code: MMs02394649

Type: Neutral
Formula: C₂₀H₁₆O₄S₂

SMILES:

S\1c2c(ccc(OCC)c2)C(=O)/C/1=C/1\Sc2c(ccc(OCC)c2)C\1=O

InChI:

InChI=1/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3289 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -6.3302	SlogP: 4.9726	Reactive groups: 1

Topological Properties
Globularity: 0.00395032	Sterimol/B1: 2.37575	Sterimol/B2: 2.37693	Sterimol/B3: 3.39485
Sterimol/B4: 4.50168	Sterimol/L: 23.1719

Surface and Volume Properties
Accessible surface: 634.189	Positive charged surface: 367.406	Negative charged surface: 266.783	Volume: 338
Hydrophobic surface: 436.508	Hydrophilic surface: 197.681

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.