MMsINC Database Search


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MMsINC code: MMs00280818

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1c(cccc1C)C)C

InChI:

InChI=1/C14H22N2O4S/c1-11-6-5-7-12(2)14(11)16(21(4,18)19)10-13(17)15-8-9-20-3/h5-7H,8-10H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2207 kcal/mol

Physical Properties
Molecular Weight: 314.406 g/mol	logS: -1.93459	SlogP: 0.83204	Reactive groups: 0

Topological Properties
Globularity: 0.233146	Sterimol/B1: 2.0061	Sterimol/B2: 4.28404	Sterimol/B3: 6.35486
Sterimol/B4: 7.16208	Sterimol/L: 13.5606

Surface and Volume Properties
Accessible surface: 545.898	Positive charged surface: 378.897	Negative charged surface: 167.001	Volume: 294.75
Hydrophobic surface: 461.182	Hydrophilic surface: 84.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.