MMsINC Database Search


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MMsINC code: MMs00141117

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C15H22N2O5S/c1-12-4-5-13(21-3)14(10-12)23(19,20)16(2)11-15(18)17-6-8-22-9-7-17/h4-5,10H,6-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2419 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.1808	SlogP: 0.48292	Reactive groups: 0

Topological Properties
Globularity: 0.225754	Sterimol/B1: 1.969	Sterimol/B2: 4.12819	Sterimol/B3: 4.90047
Sterimol/B4: 9.08934	Sterimol/L: 13.2389

Surface and Volume Properties
Accessible surface: 558.654	Positive charged surface: 423.181	Negative charged surface: 135.473	Volume: 312
Hydrophobic surface: 475.425	Hydrophilic surface: 83.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.