MMsINC Database Search


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MMsINC code: MMs01235884

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9743 kcal/mol

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

Topological Properties
Globularity: 0.052783	Sterimol/B1: 2.83041	Sterimol/B2: 3.89124	Sterimol/B3: 4.14857
Sterimol/B4: 6.82707	Sterimol/L: 17.6592

Surface and Volume Properties
Accessible surface: 612.54	Positive charged surface: 376.04	Negative charged surface: 236.499	Volume: 328.5
Hydrophobic surface: 497.672	Hydrophilic surface: 114.868

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.