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MMsINC code: MMs01248724

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C19H16N2O6S/c1-27-18(25)13-4-2-3-11(9-13)10-21-16(22)15(28-19(21)26)20-14-7-5-12(6-8-14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0107 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -4.83167	SlogP: 3.0714	Reactive groups: 0

Topological Properties
Globularity: 0.056927	Sterimol/B1: 2.32118	Sterimol/B2: 3.45696	Sterimol/B3: 4.33408
Sterimol/B4: 7.36269	Sterimol/L: 20.478

Surface and Volume Properties
Accessible surface: 643.386	Positive charged surface: 372.384	Negative charged surface: 271.003	Volume: 344.875
Hydrophobic surface: 384.809	Hydrophilic surface: 258.577

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01248725
ENAMINE-ZINC02227295