MMsINC Database Search


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MMsINC code: MMs01990801

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O6S/c1-27-16-5-7-17(8-6-16)28(25,26)21-11-9-20(10-12-21)18(22)14-3-2-4-15(13-14)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.011 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.30154	SlogP: 1.5401	Reactive groups: 0

Topological Properties
Globularity: 0.103682	Sterimol/B1: 3.36736	Sterimol/B2: 3.95354	Sterimol/B3: 5.64943
Sterimol/B4: 6.17285	Sterimol/L: 18.4509

Surface and Volume Properties
Accessible surface: 631.654	Positive charged surface: 391.135	Negative charged surface: 240.519	Volume: 351
Hydrophobic surface: 440.002	Hydrophilic surface: 191.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01990802
IFLAB-ZINC02457726