MMsINC Database Search


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MMsINC code: MMs00413809

Type: Ionized
Formula: C₁₈H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H18N2O6S/c21-17(19-16-7-2-1-6-15(16)18(22)23)13-4-3-5-14(12-13)27(24,25)20-8-10-26-11-9-20/h1-7,12H,8-11H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4642 kcal/mol

Physical Properties
Molecular Weight: 389.408 g/mol	logS: -3.78976	SlogP: 0.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0593112	Sterimol/B1: 3.22995	Sterimol/B2: 3.69457	Sterimol/B3: 4.87757
Sterimol/B4: 7.0164	Sterimol/L: 16.9236

Surface and Volume Properties
Accessible surface: 595.94	Positive charged surface: 326.862	Negative charged surface: 269.078	Volume: 335.875
Hydrophobic surface: 411.388	Hydrophilic surface: 184.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00413808
ASINEX-ZINC04964301