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MMsINC code: MMs02050694

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccc(OCC)cc2)C(=O)C=1)c1ncccn1

InChI:

InChI=1/C19H16N2O5S/c1-2-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-3-9-21-19/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8199 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -6.10376	SlogP: 3.149	Reactive groups: 1

Topological Properties
Globularity: 0.0172028	Sterimol/B1: 2.91268	Sterimol/B2: 3.47837	Sterimol/B3: 4.04438
Sterimol/B4: 4.52311	Sterimol/L: 23.5935

Surface and Volume Properties
Accessible surface: 671.439	Positive charged surface: 403.081	Negative charged surface: 268.357	Volume: 342.875
Hydrophobic surface: 504.036	Hydrophilic surface: 167.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.