MMsINC Database Search


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MMsINC code: MMs03189661

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N(CC(O\N=C(/N)\c1ncccc1)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N4O4S/c1-12-6-8-13(9-7-12)25(22,23)20(2)11-15(21)24-19-16(17)14-5-3-4-10-18-14/h3-10H,11H2,1-2H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.331 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -3.23693	SlogP: 0.87422	Reactive groups: 0

Topological Properties
Globularity: 0.0915366	Sterimol/B1: 2.06158	Sterimol/B2: 3.61923	Sterimol/B3: 4.01128
Sterimol/B4: 9.59909	Sterimol/L: 15.5351

Surface and Volume Properties
Accessible surface: 603.017	Positive charged surface: 389.629	Negative charged surface: 213.388	Volume: 321
Hydrophobic surface: 436.394	Hydrophilic surface: 166.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.