MMsINC Database Search


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MMsINC code: MMs02288796

Type: Neutral
Formula: C₁₄H₈O₄S₂

SMILES:

s1c2c(cc1C(=O)C)C(=O)c1c(scc1C(=O)C)C2=O

InChI:

InChI=1/C14H8O4S2/c1-5(15)8-4-19-14-10(8)11(17)7-3-9(6(2)16)20-13(7)12(14)18/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4718 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -4.2758	SlogP: 2.9902	Reactive groups: 0

Topological Properties
Globularity: 0.00760584	Sterimol/B1: 2.1935	Sterimol/B2: 2.51223	Sterimol/B3: 3.80755
Sterimol/B4: 5.23155	Sterimol/L: 15.2134

Surface and Volume Properties
Accessible surface: 475.252	Positive charged surface: 179.609	Negative charged surface: 295.644	Volume: 245.25
Hydrophobic surface: 331.216	Hydrophilic surface: 144.036

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.