MMsINC Database Search


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MMsINC code: MMs00343019

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(O)=O)c(cc1)C

InChI:

InChI=1/C19H20N2O6S/c1-13-6-7-14(28(25,26)21-8-10-27-11-9-21)12-16(13)18(22)20-17-5-3-2-4-15(17)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)=104.099 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -4.00323	SlogP: 1.96642	Reactive groups: 0

Topological Properties
Globularity: 0.0801901	Sterimol/B1: 2.3783	Sterimol/B2: 3.43827	Sterimol/B3: 4.11231
Sterimol/B4: 9.25618	Sterimol/L: 16.9389

Surface and Volume Properties
Accessible surface: 623.573	Positive charged surface: 397.522	Negative charged surface: 226.051	Volume: 352.625
Hydrophobic surface: 457.803	Hydrophilic surface: 165.77

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

MMs00343020
ASINEX-ZINC04492453