MMsINC Database Search


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MMsINC code: MMs02790954

Type: Neutral
Formula: C₁₈H₁₈N₂O₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4506 kcal/mol

Physical Properties
Molecular Weight: 390.416 g/mol	logS: -3.52931	SlogP: 1.658	Reactive groups: 0

Topological Properties
Globularity: 0.0310154	Sterimol/B1: 3.30248	Sterimol/B2: 4.14537	Sterimol/B3: 4.79721
Sterimol/B4: 6.48459	Sterimol/L: 17.3508

Surface and Volume Properties
Accessible surface: 615.978	Positive charged surface: 371.378	Negative charged surface: 244.6	Volume: 335.125
Hydrophobic surface: 414.429	Hydrophilic surface: 201.549

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

MMs02790955
PUBCHEM-ZINC01234536