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MMsINC code: MMs02613027

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1Cc2c(nc3c(cccc3)c2C(O)=O)CC1)c1ccccc1

InChI:

InChI=1/C19H16N2O4S/c22-19(23)18-14-8-4-5-9-16(14)20-17-10-11-21(12-15(17)18)26(24,25)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1733 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -3.96107	SlogP: 2.94637	Reactive groups: 0

Topological Properties
Globularity: 0.0405598	Sterimol/B1: 2.097	Sterimol/B2: 4.46474	Sterimol/B3: 4.94307
Sterimol/B4: 5.63104	Sterimol/L: 17.0327

Surface and Volume Properties
Accessible surface: 576.429	Positive charged surface: 299.899	Negative charged surface: 271.245	Volume: 322.375
Hydrophobic surface: 424.559	Hydrophilic surface: 151.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02613028
PEAKDALE-ZINC01502963