MMsINC Database Search


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MMsINC code: MMs00144855

Type: Ionized
Formula: C₁₈H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C18H18N2O6S/c21-17(15-3-1-2-4-16(15)18(22)23)19-13-5-7-14(8-6-13)27(24,25)20-9-11-26-12-10-20/h1-8H,9-12H2,(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)=48.2562 kcal/mol

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

Topological Properties
Globularity: 0.057772	Sterimol/B1: 2.58398	Sterimol/B2: 3.45409	Sterimol/B3: 5.33355
Sterimol/B4: 6.27121	Sterimol/L: 17.8689

Surface and Volume Properties
Accessible surface: 587.77	Positive charged surface: 323.859	Negative charged surface: 263.911	Volume: 333.5
Hydrophobic surface: 413.096	Hydrophilic surface: 174.674

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:

MMs00144854
ASINEX-ZINC00644617