MMsINC Database Search


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MMsINC code: MMs00181835

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O4S/c21-18(19-14-15-5-2-1-3-6-15)16-7-4-8-17(13-16)25(22,23)20-9-11-24-12-10-20/h1-8,13H,9-12,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3649 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.50395	SlogP: 1.9039	Reactive groups: 0

Topological Properties
Globularity: 0.0570523	Sterimol/B1: 3.34405	Sterimol/B2: 4.73118	Sterimol/B3: 4.77168
Sterimol/B4: 5.07884	Sterimol/L: 18.3994

Surface and Volume Properties
Accessible surface: 613.103	Positive charged surface: 376.217	Negative charged surface: 236.885	Volume: 328.625
Hydrophobic surface: 498.341	Hydrophilic surface: 114.762

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.