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MMsINC code: MMs02166354

Type: Neutral
Formula: C₁₆H₂₀N₄O₄S

SMILES:

S(CC(=O)NNC(=O)C(C)C)c1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C16H20N4O4S/c1-9(2)15(22)20-19-14(21)7-25-16-10-5-12(23-3)13(24-4)6-11(10)17-8-18-16/h5-6,8-9H,7H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4351 kcal/mol

Physical Properties
Molecular Weight: 364.426 g/mol	logS: -4.4358	SlogP: 1.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0107214	Sterimol/B1: 2.42351	Sterimol/B2: 3.59033	Sterimol/B3: 5.04049
Sterimol/B4: 6.54539	Sterimol/L: 21.2513

Surface and Volume Properties
Accessible surface: 637.082	Positive charged surface: 460.486	Negative charged surface: 171.401	Volume: 328.625
Hydrophobic surface: 392.625	Hydrophilic surface: 244.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.