MMsINC Database Search


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MMsINC code: MMs01659184

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O4S/c1-13-6-7-14(12-17(13)28(25,26)23-8-10-27-11-9-23)18(24)22-19-20-15-4-2-3-5-16(15)21-19/h2-7,12H,8-11H2,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5883 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.74182	SlogP: 2.14452	Reactive groups: 0

Topological Properties
Globularity: 0.027267	Sterimol/B1: 2.7007	Sterimol/B2: 3.51538	Sterimol/B3: 3.85341
Sterimol/B4: 7.25128	Sterimol/L: 20.0759

Surface and Volume Properties
Accessible surface: 625.451	Positive charged surface: 381.125	Negative charged surface: 244.325	Volume: 351.375
Hydrophobic surface: 465.158	Hydrophilic surface: 160.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.