MMsINC Database Search


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MMsINC code: MMs00835173

Type: Neutral
Formula: C₁₄H₉NO₄S

SMILES:

S(=O)(=O)(N1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C14H9NO4S/c16-13-11-8-4-5-9-12(11)14(17)15(13)20(18,19)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.175 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -3.98168	SlogP: 1.6715	Reactive groups: 0

Topological Properties
Globularity: 0.130755	Sterimol/B1: 2.27245	Sterimol/B2: 3.99437	Sterimol/B3: 4.00002
Sterimol/B4: 5.76594	Sterimol/L: 13.2595

Surface and Volume Properties
Accessible surface: 461.689	Positive charged surface: 205.794	Negative charged surface: 255.895	Volume: 239.375
Hydrophobic surface: 340.462	Hydrophilic surface: 121.227

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.