MMsINC Database Search


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MMsINC code: MMs00439637

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CCCOC(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O4S/c1-13-5-7-15(8-6-13)23(20,21)11-3-10-22-16(19)18-14-4-2-9-17-12-14/h2,4-9,12H,3,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.772 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.01637	SlogP: 2.80252	Reactive groups: 0

Topological Properties
Globularity: 0.0322976	Sterimol/B1: 2.76753	Sterimol/B2: 3.40701	Sterimol/B3: 4.02806
Sterimol/B4: 6.0832	Sterimol/L: 20.662

Surface and Volume Properties
Accessible surface: 603.081	Positive charged surface: 379.753	Negative charged surface: 223.328	Volume: 303.75
Hydrophobic surface: 469.824	Hydrophilic surface: 133.257

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.