MMsINC Database Search


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MMsINC code: MMs00191015

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.781 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.68978	SlogP: 1.96642	Reactive groups: 0

Topological Properties
Globularity: 0.0279036	Sterimol/B1: 2.55567	Sterimol/B2: 3.14573	Sterimol/B3: 4.04345
Sterimol/B4: 7.60566	Sterimol/L: 18.0273

Surface and Volume Properties
Accessible surface: 614.969	Positive charged surface: 376.847	Negative charged surface: 238.122	Volume: 350.875
Hydrophobic surface: 438.189	Hydrophilic surface: 176.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00191016
ASINEX-ZINC00847740