MMsINC Database Search


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MMsINC code: MMs01736554

Type: Neutral
Formula: C₁₆H₁₀O₄S

SMILES:

s1cccc1C(=O)CC1C(=O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O4S/c17-12(13-6-3-7-21-13)8-11-14(18)9-4-1-2-5-10(9)15(19)16(11)20/h1-7,11H,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2788 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.01921	SlogP: 2.5854	Reactive groups: 0

Topological Properties
Globularity: 0.137835	Sterimol/B1: 3.21327	Sterimol/B2: 3.51059	Sterimol/B3: 5.10738
Sterimol/B4: 5.78146	Sterimol/L: 14.4454

Surface and Volume Properties
Accessible surface: 489.114	Positive charged surface: 200.533	Negative charged surface: 288.581	Volume: 257
Hydrophobic surface: 360.298	Hydrophilic surface: 128.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01736555
IBS-ZINC00478411