MMsINC Database Search


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MMsINC code: MMs02790955

Type: Ionized
Formula: C₁₈H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O6S/c21-17(19-15-5-1-4-14(11-15)18(22)23)13-3-2-6-16(12-13)27(24,25)20-7-9-26-10-8-20/h1-6,11-12H,7-10H2,(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)=64.4519 kcal/mol

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

Topological Properties
Globularity: 0.0463926	Sterimol/B1: 3.71256	Sterimol/B2: 4.45109	Sterimol/B3: 4.66045
Sterimol/B4: 6.37222	Sterimol/L: 17.0585

Surface and Volume Properties
Accessible surface: 606.89	Positive charged surface: 327.956	Negative charged surface: 278.934	Volume: 338
Hydrophobic surface: 401.545	Hydrophilic surface: 205.345

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

search links for this molecule:

Parent related molecule:

MMs02790954
PUBCHEM-ZINC01234536