MMsINC Database Search


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MMsINC code: MMs01250327

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S1C(Nc2cc(ccc2)C(O)=O)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C19H16N2O6S/c1-27-18(25)13-6-2-4-11(8-13)10-21-16(22)15(28-19(21)26)20-14-7-3-5-12(9-14)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)=66.5662 kcal/mol

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

Topological Properties
Globularity: 0.0660345	Sterimol/B1: 2.15843	Sterimol/B2: 3.05324	Sterimol/B3: 4.52137
Sterimol/B4: 10.3113	Sterimol/L: 14.933

Surface and Volume Properties
Accessible surface: 643.759	Positive charged surface: 361.929	Negative charged surface: 281.829	Volume: 347.625
Hydrophobic surface: 376.902	Hydrophilic surface: 266.857

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

MMs01250328
ENAMINE-ZINC02363082