MMsINC Database Search


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MMsINC code: MMs02388790

Type: Neutral
Formula: C₁₉H₁₄O₇S

SMILES:

S(O)(=O)(=O)c1ccccc1\C(=C\1/CC(=O)C(=O)C=C/1)\c1cc(O)c(O)cc1

InChI:

InChI=1/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-9,20,22H,10H2,(H,24,25,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.738 kcal/mol

Physical Properties
Molecular Weight: 386.38 g/mol	logS: -4.17679	SlogP: 1.49609	Reactive groups: 1

Topological Properties
Globularity: 0.355767	Sterimol/B1: 2.47571	Sterimol/B2: 2.54424	Sterimol/B3: 6.90226
Sterimol/B4: 9.80226	Sterimol/L: 12.2831

Surface and Volume Properties
Accessible surface: 556.274	Positive charged surface: 284.591	Negative charged surface: 271.683	Volume: 319.125
Hydrophobic surface: 287.522	Hydrophilic surface: 268.752

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02388791
NCID-ZINC04501376