MMsINC Database Search


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MMsINC code: MMs00144854

Type: Neutral
Formula: C₁₈H₁₈N₂O₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5272 kcal/mol

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

Topological Properties
Globularity: 0.0591735	Sterimol/B1: 2.53434	Sterimol/B2: 3.62781	Sterimol/B3: 4.25491
Sterimol/B4: 7.28753	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 613.956	Positive charged surface: 382.541	Negative charged surface: 231.414	Volume: 335.25
Hydrophobic surface: 433.806	Hydrophilic surface: 180.15

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

MMs00144855
ASINEX-ZINC00644617