MMsINC Database Search


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MMsINC code: MMs01347786

Type: Neutral
Formula: C₁₆H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C16H22N2O6S/c1-11(2)14(16(20)21)17-15(19)12-4-3-5-13(10-12)25(22,23)18-6-8-24-9-7-18/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0018 kcal/mol

Physical Properties
Molecular Weight: 370.426 g/mol	logS: -2.46264	SlogP: 0.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0603282	Sterimol/B1: 3.17099	Sterimol/B2: 3.44411	Sterimol/B3: 4.71267
Sterimol/B4: 6.86258	Sterimol/L: 16.7493

Surface and Volume Properties
Accessible surface: 596.773	Positive charged surface: 384.011	Negative charged surface: 212.762	Volume: 324.375
Hydrophobic surface: 382.628	Hydrophilic surface: 214.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01347787
ENAMINE-ZINC03280846