MMsINC Database Search


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MMsINC code: MMs02652221

Type: Neutral
Formula: C₁₄H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C14H18N2O6S/c1-21-13(17)10-15-14(18)11-2-4-12(5-3-11)23(19,20)16-6-8-22-9-7-16/h2-5H,6-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0655 kcal/mol

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -2.14422	SlogP: -0.3897	Reactive groups: 1

Topological Properties
Globularity: 0.03963	Sterimol/B1: 2.99546	Sterimol/B2: 3.0337	Sterimol/B3: 4.50564
Sterimol/B4: 6.2519	Sterimol/L: 18.3849

Surface and Volume Properties
Accessible surface: 568.569	Positive charged surface: 392.922	Negative charged surface: 175.647	Volume: 293.375
Hydrophobic surface: 407.013	Hydrophilic surface: 161.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.