MMsINC Database Search


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MMsINC code: MMs00405411

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(NC(=O)C)c(OCC)cc1

InChI:

InChI=1/C16H19N3O4S/c1-3-23-16-7-6-14(9-15(16)19-12(2)20)24(21,22)18-11-13-5-4-8-17-10-13/h4-10,18H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4433 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.31966	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.126102	Sterimol/B1: 2.47041	Sterimol/B2: 2.91579	Sterimol/B3: 6.43596
Sterimol/B4: 8.35798	Sterimol/L: 16.904

Surface and Volume Properties
Accessible surface: 608.062	Positive charged surface: 391.64	Negative charged surface: 216.422	Volume: 317.5
Hydrophobic surface: 437.135	Hydrophilic surface: 170.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.