MMsINC Database Search


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MMsINC code: MMs01369329

Type: Neutral
Formula: C₁₈H₁₄O₄S₂

SMILES:

s1cccc1C(OCc1ccc(cc1)COC(=O)c1sccc1)=O

InChI:

InChI=1/C18H14O4S2/c19-17(15-3-1-9-23-15)21-11-13-5-7-14(8-6-13)12-22-18(20)16-4-2-10-24-16/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5817 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -5.29748	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.0247067	Sterimol/B1: 3.61507	Sterimol/B2: 3.62015	Sterimol/B3: 3.62925
Sterimol/B4: 4.62566	Sterimol/L: 21.5326

Surface and Volume Properties
Accessible surface: 636.514	Positive charged surface: 290.552	Negative charged surface: 345.961	Volume: 322.75
Hydrophobic surface: 544.363	Hydrophilic surface: 92.151

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.