MMsINC Database Search


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MMsINC code: MMs01670911

Type: Neutral
Formula: C₁₅H₁₂N₂O₅S

SMILES:

S(=O)(=O)(N1CC(=O)Nc2c1cccc2)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H12N2O5S/c18-14-9-17(13-7-2-1-6-12(13)16-14)23(21,22)11-5-3-4-10(8-11)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5081 kcal/mol

Physical Properties
Molecular Weight: 332.336 g/mol	logS: -3.44263	SlogP: 1.5322	Reactive groups: 0

Topological Properties
Globularity: 0.074097	Sterimol/B1: 2.44037	Sterimol/B2: 2.47378	Sterimol/B3: 4.56412
Sterimol/B4: 7.5341	Sterimol/L: 13.287

Surface and Volume Properties
Accessible surface: 504.722	Positive charged surface: 254.938	Negative charged surface: 249.784	Volume: 272.625
Hydrophobic surface: 274.918	Hydrophilic surface: 229.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01670912
ENAMINE-ZINC06550066