MMsINC Database Search


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MMsINC code: MMs00147563

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C18H20N2O4S/c1-14-4-2-3-5-17(14)18(21)19-15-6-8-16(9-7-15)25(22,23)20-10-12-24-13-11-20/h2-9H,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6501 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.03383	SlogP: 2.26822	Reactive groups: 0

Topological Properties
Globularity: 0.0464927	Sterimol/B1: 2.11077	Sterimol/B2: 3.76749	Sterimol/B3: 4.28106
Sterimol/B4: 6.37731	Sterimol/L: 18.0579

Surface and Volume Properties
Accessible surface: 593.331	Positive charged surface: 375.602	Negative charged surface: 217.73	Volume: 326.625
Hydrophobic surface: 499.766	Hydrophilic surface: 93.565

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.