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MMsINC code: MMs01248726

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8366 kcal/mol

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

Topological Properties
Globularity: 0.0537642	Sterimol/B1: 2.09182	Sterimol/B2: 3.2284	Sterimol/B3: 4.17527
Sterimol/B4: 10.2561	Sterimol/L: 16.5665

Surface and Volume Properties
Accessible surface: 638.537	Positive charged surface: 355.719	Negative charged surface: 282.819	Volume: 343.875
Hydrophobic surface: 373.652	Hydrophilic surface: 264.885

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

MMs01248727
ENAMINE-ZINC02227297